[Pw_forum] Conserving the same Wyckoff multiplicity in the input and in the output
hqtst42
hqtst42 at netc.pl
Mon Apr 10 12:02:27 CEST 2017
Hi Paolo,
Many thanks for your reply ; maybe the problem may be something
different ; I see a symmetry break from the gipaw simulation. Because of
the symmetry, I expect, for example, 4 carbons with identical chemical
shifts, yet I have 2 pairs of 2 equivalent carbon instead. For example:
-------------------------------------------------------------------------------------------
Total NMR chemical shifts in ppm:
---------------------------------------
(adopting the Simpson convention for anisotropy and
asymmetry)-----------
Atom 1 C pos: ( 0.702166 0.334168 0.055776) Total
sigma: 154.68
95.6267 39.1235 -16.2688
45.6199 165.6715 -100.3341
-21.3569 -108.3456 202.7526
C 1 anisotropy: 216.17 eta: -0.2840
C 1 sigma_11= 103.0939 axis=( 0.761900 0.370231 0.531448)
C 1 sigma_22= 62.1589 axis=( 0.615219 -0.670233 -0.415082)
C 1 sigma_33= 298.7979 axis=( -0.202517 -0.643208 0.738424)
Atom 2 C pos: ( 0.297834 0.203502 0.675798) Total
sigma: 154.68
95.6267 39.1235 -16.2688
45.6199 165.6715 -100.3341
-21.3569 -108.3456 202.7526
C 2 anisotropy: 216.17 eta: -0.2840
C 2 sigma_11= 103.0939 axis=( 0.761900 0.370231 0.531448)
C 2 sigma_22= 62.1589 axis=( 0.615219 -0.670233 -0.415082)
C 2 sigma_33= 298.7979 axis=( -0.202517 -0.643208 0.738424)
Atom 3 C pos: ( 0.297163 0.472864 0.419799) Total
sigma: 155.11
95.2156 39.0348 15.4560
45.5222 166.0586 99.6009
19.2085 107.7438 204.0451
C 3 anisotropy: 215.17 eta: -0.2971
C 3 sigma_11= 104.6936 axis=( -0.750294 -0.387720 0.535474)
C 3 sigma_22= 62.0730 axis=( -0.631164 0.661092 -0.405696)
C 3 sigma_33= 298.5528 axis=( 0.196701 0.642363 0.740729)
Atom 4 C pos: ( 0.702837 0.064806 0.311775) Total
sigma: 155.11
95.2156 39.0348 15.4560
45.5222 166.0586 99.6009
19.2085 107.7438 204.0451
C 4 anisotropy: 215.17 eta: -0.2971
C 4 sigma_11= 104.6936 axis=( -0.750294 -0.387720 0.535474)
C 4 sigma_22= 62.0730 axis=( -0.631164 0.661092 -0.405696)
C 4 sigma_33= 298.5528 axis=( 0.196701 0.642363 0.740729)
-------------------------------------------------------------------------------------------
I enclosed the output file. There is apparently no version number for
GIPAW:
-------------------------------------------------------------------------------------------
Program QE v.6.0 (svn rev. 13079) starts on 16Mar2017 at 19:27:28
***** This is GIPAW svn revision unknown *****
-------------------------------------------------------------------------------------------
Many thanks again for your time.
Henri Colaux
Le 2017/04/05 à 15:31, Paolo Giannozzi a écrit :
> This is what you get:
> 2 Sym. Ops., with inversion, found
> (note: 2 additional sym.ops. were found but ignored
> their fractional translations are incommensurate with FFT grid)
> and this is what you get if you specify "use_all_frac=.true.":
> 4 Sym. Ops., with inversion, found ( 2 have fractional translation)
> These are symmetry operations (visible with verbosity='high')
> s frac. trans.
>
> isym = 1 identity
>
> cryst. s( 1) = ( 1 0 0 )
> ( 0 1 0 )
> ( 0 0 1 )
>
> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
> ( 0.0000000 1.0000000 0.0000000 )
> ( 0.0000000 0.0000000 1.0000000 )
>
>
> isym = 2 180 deg rotation - cart. axis [0,0,1]
>
> cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
> ( 0 -1 0 ) ( 0.5000000 )
> ( 0 0 1 ) ( 0.5000000 )
>
> cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
> ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2688348 )
> ( 0.0000000 0.0000000 1.0000000 ) ( 0.3657871 )
>
>
> isym = 3 inversion
>
> cryst. s( 3) = ( -1 0 0 )
> ( 0 -1 0 )
> ( 0 0 -1 )
>
> cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
> ( 0.0000000 -1.0000000 0.0000000 )
> ( 0.0000000 0.0000000 -1.0000000 )
>
>
> isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
>
> cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
> ( 0 1 0 ) ( 0.5000000 )
> ( 0 0 -1 ) ( 0.5000000 )
>
> cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
> ( 0.0000000 1.0000000 0.0000000 ) ( 0.2688348 )
> ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3657871 )
>
>
> point group C_2h (2/m)
> there are 4 classes
> the character table:
>
> E C2 i s_h
> A_g 1.00 1.00 1.00 1.00
> B_g 1.00 -1.00 1.00 -1.00
> A_u 1.00 1.00 -1.00 -1.00
> B_u 1.00 -1.00 -1.00 1.00
>
> the symmetry operations in each class and the name of the first element:
>
> E 1
> identity
> C2 2
> 180 deg rotation - cart. axis [0,0,1]
> i 3
> inversion
> s_h 4
> inv. 180 deg rotation - cart. axis [0,0,1]
>
> On Wed, Apr 5, 2017 at 7:51 AM, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>> Structural optimization doesn't break the symmetry. The final symmetry
>> - the one found by the code, I mean - should be the same as the
>> initial one.
>>
>> On Wed, Apr 5, 2017 at 2:46 AM, hqtst42 <hqtst42 at netc.pl> wrote:
>>> In the input file, there are the atomic coordinates for only one
>>> molecule, and with the symmetry operation, I expect 4 equivalent
>>> molecules per unit cell. Yet, the structure optimisation results in 2
>>> pairs of 2 equivalent molecules per unit cell. I would like to explain
>>> to the program not to break the symmetry.
>>>
>>> Le 2017/04/04 à 21:45, Paolo Giannozzi a écrit :
>>>> What do you mean by "results with multiplicity 1" and "Wyckoff multiplicity?
>>>>
>>>> On Tue, Apr 4, 2017 at 12:08 PM, hqtst42 <hqtst42 at netc.pl> wrote:
>>>>> Dear everyone,
>>>>>
>>>>> In the enclosed input file, I set atomic coordinates of all equivalent atoms
>>>>> with crystal_sg and the space group.
>>>>>
>>>>> This should give results with a multiplicity of 1, but I have instead a
>>>>> multiplicity of 2 in the output file.
>>>>> How can I force the program to conserve the Wyckoff multiplicity taken as an
>>>>> input ?
>>>>> All in QE v 6.0
>>>>>
>>>>> Many thanks in advance,
>>>>>
>>>>> Henri Colaux
>>>>> Research associate
>>>>> RIKEN Yokohama
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>
>
-------------- next part --------------
Program QE v.6.0 (svn rev. 13079) starts on 16Mar2017 at 19:27:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
***** This is GIPAW svn revision unknown *****
Parallelizing q-star over 1 images
Message from routine gipaw_readin:
*** isolve is obsolete, use diagonalization instead ***
Message from routine gipaw_readin:
*** iverbosity is obsolete, use verbosity instead ***
Reading data from directory:
/tmp/exec-for-all/testmol.save
Message from routine read_xml_file:
file /tmp/exec-for-all/testmol.save not guaranteed to be safe for post-processing
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine readpp:
file /tmp/exec-for-all/testmol.save/C.pbe-tm-new-gipaw-dc.UPF not found
Message from routine readpp:
file /tmp/exec-for-all/testmol.save/H.pbe-tm-new-gipaw-dc.UPF not found
Message from routine readpp:
file /tmp/exec-for-all/testmol.save/O.pbe-tm-new-gipaw-dc.UPF not found
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 246 246 66 16430 16430 2286
Max 247 247 67 16435 16435 2289
Sum 7889 7889 2117 525851 525851 73187
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
GIPAW projectors -----------------------------------------------
atom= C l=0 rc= 1.5400 rs= 1.0267
atom= C l=0 rc= 1.5400 rs= 1.0267
atom= C l=1 rc= 1.5400 rs= 1.0267
atom= C l=1 rc= 1.5400 rs= 1.0267
projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99588996
projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99890453
atom= H l=0 rc= 0.9000 rs= 0.6000
atom= H l=0 rc= 0.9000 rs= 0.6000
projs nearly linearly dependent: l=0 n1,n2= 1, 2 s= 0.99953291
atom= O l=0 rc= 1.4000 rs= 0.9333
atom= O l=0 rc= 1.4000 rs= 0.9333
atom= O l=1 rc= 1.4000 rs= 0.9333
atom= O l=1 rc= 1.4000 rs= 0.9333
projs nearly linearly dependent: l=1 n1,n2= 1, 2 s= 0.99858905
-----------------------------------------------------------------
alpha_pv= 43.7594 eV
q-space interpolation up to 66.00 Rydberg
GIPAW job: nmr
NMR macroscopic correction: yes
0.6667 0.0000 0.0000
0.0000 0.6667 0.0000
0.0000 0.0000 0.6667
Largest allocated arrays est. size (Mb) dimensions
KS wavefunctions at k 5.14 Mb ( 2052, 164)
KS wavefunctions at k+q 5.14 Mb ( 2052, 164)
First-order wavefunctions 51.35 Mb ( 2052, 164, 10)
Charge/spin density 0.33 Mb ( 43200, 1)
Induced current 2.97 Mb ( 43200, 3,3,1)
Induced magnetic field 2.97 Mb ( 43200, 3,3,1)
NL pseudopotentials 1.88 Mb ( 2052, 60)
GIPAW NL terms 19.54 Mb ( 2052, 624)
Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13
k-point # 1 of 1 pool # 1 cpu time: 1.5
Rotating WFCS
Rotating WFCS
Rotating WFCS
Rotating WFCS
Rotating WFCS
Rotating WFCS
Rotating WFCS
End of magnetic susceptibility calculation
f-sum rule (1st term):
-327.9409 0.3836 0.0843
0.3704 -327.2561 -0.0170
0.0587 -0.0337 -328.2787
f-sum rule (2nd term):
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
f-sum rule (should be -328.0000):
-327.9409 0.3836 0.0843
0.3704 -327.2561 -0.0170
0.0587 -0.0337 -328.2787
chi_bare pGv (HH) in paratec units:
-2233.715399 -231.022652 124.917676
-131.738330 -2728.943315 187.323743
78.220059 222.139921 -2908.312114
-2233.715399 -231.022652 124.917676
-131.738330 -2728.943315 187.323743
78.220059 222.139921 -2908.312114
chi_bare vGv (VV) in paratec units:
-1713.511126 -224.652122 114.874130
-256.026573 -2116.895367 210.844143
23.883249 202.333568 -2220.076550
-1713.511126 -224.652122 114.874130
-256.026573 -2116.895367 210.844143
23.883249 202.333568 -2220.076550
chi_bare pGv (HH) in 10^{-6} cm^3/mol:
-10614.8261 -1097.8414 593.6206
-626.0330 -12968.1958 890.1801
371.7091 1055.6298 -13820.5732
chi_bare vGv (VV) in 10^{-6} cm^3/mol:
-8142.7663 -1067.5681 545.8927
-1216.6624 -10059.6863 1001.9512
113.4955 961.5082 -10550.0130
Contributions to the NMR chemical shifts: -------------------------------
Macroscopic shape contribution in ppm: 139.75
118.9824 0.0000 0.0000
0.0000 145.3615 0.0000
0.0000 0.0000 154.9159
Core contribution in ppm:
Atom 1 C pos: ( 0.702166 0.334168 0.055776) core sigma: 200.51
Atom 2 C pos: ( 0.297834 0.203502 0.675798) core sigma: 200.51
Atom 3 C pos: ( 0.297163 0.472864 0.419799) core sigma: 200.51
Atom 4 C pos: ( 0.702837 0.064806 0.311775) core sigma: 200.51
Atom 5 C pos: ( 0.651102 0.281839 -0.005712) core sigma: 200.51
Atom 6 C pos: ( 0.348898 0.255831 0.737287) core sigma: 200.51
Atom 7 C pos: ( 0.348102 -0.011985 0.358603) core sigma: 200.51
Atom 8 C pos: ( 0.651898 0.549654 0.372971) core sigma: 200.51
Atom 9 C pos: ( 0.693039 0.215545 0.672309) core sigma: 200.51
Atom 10 C pos: ( 0.306961 0.322125 0.059266) core sigma: 200.51
Atom 11 C pos: ( 0.306072 0.054212 0.305049) core sigma: 200.51
Atom 12 C pos: ( 0.693928 0.483458 0.426525) core sigma: 200.51
Atom 13 C pos: ( 0.787196 0.199793 0.678328) core sigma: 200.51
Atom 14 C pos: ( 0.212804 0.337877 0.053247) core sigma: 200.51
Atom 15 C pos: ( 0.211916 0.069850 0.310890) core sigma: 200.51
Atom 16 C pos: ( 0.788084 0.467820 0.420685) core sigma: 200.51
Atom 17 C pos: ( 0.836996 0.249505 0.743019) core sigma: 200.51
Atom 18 C pos: ( 0.163004 0.288165 -0.011445) core sigma: 200.51
Atom 19 C pos: ( 0.162263 0.557663 0.375616) core sigma: 200.51
Atom 20 C pos: ( 0.837737 -0.019994 0.355959) core sigma: 200.51
Atom 21 C pos: ( 0.795361 0.316192 0.064806) core sigma: 200.51
Atom 22 C pos: ( 0.204639 0.221478 0.666768) core sigma: 200.51
Atom 23 C pos: ( 0.203931 0.490902 0.428913) core sigma: 200.51
Atom 24 C pos: ( 0.796069 0.046768 0.302662) core sigma: 200.51
Atom 25 C pos: ( 0.657774 0.408811 0.112082) core sigma: 200.51
Atom 26 C pos: ( 0.342226 0.128859 0.619492) core sigma: 200.51
Atom 27 C pos: ( 0.342655 0.398685 0.476101) core sigma: 200.51
Atom 28 C pos: ( 0.657345 0.138985 0.255473) core sigma: 200.51
Atom 29 C pos: ( 0.615170 0.372969 0.200304) core sigma: 200.51
Atom 30 C pos: ( 0.384830 0.164700 0.531271) core sigma: 200.51
Atom 31 C pos: ( 0.383592 0.434776 0.565059) core sigma: 200.51
Atom 32 C pos: ( 0.616408 0.102894 0.166516) core sigma: 200.51
Atom 33 C pos: ( 0.586932 0.459280 0.055955) core sigma: 200.51
Atom 34 C pos: ( 0.413068 0.078389 0.675620) core sigma: 200.51
Atom 35 C pos: ( 0.414150 0.348011 0.420901) core sigma: 200.51
Atom 36 C pos: ( 0.585850 0.189658 0.310673) core sigma: 200.51
Atom 37 C pos: ( 0.833745 0.136823 0.611619) core sigma: 200.51
Atom 38 C pos: ( 0.166255 0.400847 0.119955) core sigma: 200.51
Atom 39 C pos: ( 0.165025 0.132682 0.244323) core sigma: 200.51
Atom 40 C pos: ( 0.834975 0.404988 0.487252) core sigma: 200.51
Atom 41 C pos: ( 0.911454 0.077125 0.648856) core sigma: 200.51
Atom 42 C pos: ( 0.088546 0.460545 0.082719) core sigma: 200.51
Atom 43 C pos: ( 0.087313 0.191991 0.282145) core sigma: 200.51
Atom 44 C pos: ( 0.912687 0.345679 0.449429) core sigma: 200.51
Atom 45 C pos: ( 0.977185 0.051282 0.571228) core sigma: 200.51
Atom 46 C pos: ( 0.022815 0.486387 0.160346) core sigma: 200.51
Atom 47 C pos: ( 0.021361 0.218163 0.204794) core sigma: 200.51
Atom 48 C pos: ( 0.978639 0.319507 0.526781) core sigma: 200.51
Atom 49 C pos: ( 0.871293 -0.004013 0.701351) core sigma: 200.51
Atom 50 C pos: ( 0.128707 0.541682 0.030223) core sigma: 200.51
Atom 51 C pos: ( 0.127584 0.272854 0.334929) core sigma: 200.51
Atom 52 C pos: ( 0.872416 0.264815 0.396645) core sigma: 200.51
Atom 53 O pos: ( 0.621180 0.507398 -0.013317) core sigma: 271.08
Atom 54 O pos: ( 0.378820 0.030272 0.744891) core sigma: 271.08
Atom 55 O pos: ( 0.380840 0.300908 0.350744) core sigma: 271.08
Atom 56 O pos: ( 0.619160 0.236762 0.380830) core sigma: 271.08
Atom 57 O pos: ( 0.504063 0.457000 0.075298) core sigma: 271.08
Atom 58 O pos: ( 0.495937 0.080669 0.656277) core sigma: 271.08
Atom 59 O pos: ( 0.496468 0.348441 0.442700) core sigma: 271.08
Atom 60 O pos: ( 0.503532 0.189229 0.288874) core sigma: 271.08
Atom 61 H pos: ( 0.570793 0.010661 -0.039526) core sigma: 0.00
Atom 62 H pos: ( 0.429207 0.527009 0.771100) core sigma: 0.00
Atom 63 H pos: ( 0.430809 0.258428 0.325202) core sigma: 0.00
Atom 64 H pos: ( 0.569191 0.279242 0.406372) core sigma: 0.00
Atom 65 H pos: ( 0.710779 0.459486 0.128133) core sigma: 0.00
Atom 66 H pos: ( 0.289221 0.078183 0.603441) core sigma: 0.00
Atom 67 H pos: ( 0.290827 0.346764 0.492171) core sigma: 0.00
Atom 68 H pos: ( 0.709173 0.190906 0.239404) core sigma: 0.00
Atom 69 H pos: ( 0.573664 0.425449 0.233464) core sigma: 0.00
Atom 70 H pos: ( 0.426336 0.112221 0.498110) core sigma: 0.00
Atom 71 H pos: ( 0.424618 0.382491 0.599190) core sigma: 0.00
Atom 72 H pos: ( 0.575382 0.155179 0.132385) core sigma: 0.00
Atom 73 H pos: ( 0.570488 0.315190 0.184883) core sigma: 0.00
Atom 74 H pos: ( 0.429512 0.222480 0.546691) core sigma: 0.00
Atom 75 H pos: ( 0.428150 -0.044459 0.551340) core sigma: 0.00
Atom 76 H pos: ( 0.571850 0.582129 0.180234) core sigma: 0.00
Atom 77 H pos: ( 0.668254 0.351966 0.248542) core sigma: 0.00
Atom 78 H pos: ( 0.331746 0.185704 0.483032) core sigma: 0.00
Atom 79 H pos: ( 0.329028 0.455073 0.611635) core sigma: 0.00
Atom 80 H pos: ( 0.670972 0.082597 0.119939) core sigma: 0.00
Atom 81 H pos: ( 0.577732 0.293130 -0.012571) core sigma: 0.00
Atom 82 H pos: ( 0.422268 0.244540 0.744145) core sigma: 0.00
Atom 83 H pos: ( 0.421604 -0.022744 0.352395) core sigma: 0.00
Atom 84 H pos: ( 0.578396 0.560413 0.379180) core sigma: 0.00
Atom 85 H pos: ( 0.652678 0.176342 0.623813) core sigma: 0.00
Atom 86 H pos: ( 0.347322 0.361327 0.107761) core sigma: 0.00
Atom 87 H pos: ( 0.346719 0.094232 0.257394) core sigma: 0.00
Atom 88 H pos: ( 0.653281 0.443437 0.474180) core sigma: 0.00
Atom 89 H pos: ( 0.909891 0.238141 0.750424) core sigma: 0.00
Atom 90 H pos: ( 0.090109 0.299529 -0.018850) core sigma: 0.00
Atom 91 H pos: ( 0.089365 0.569198 0.383274) core sigma: 0.00
Atom 92 H pos: ( 0.910635 -0.031529 0.348300) core sigma: 0.00
Atom 93 H pos: ( 0.835431 0.356423 0.113040) core sigma: 0.00
Atom 94 H pos: ( 0.164569 0.181246 0.618535) core sigma: 0.00
Atom 95 H pos: ( 0.163569 0.451032 0.477128) core sigma: 0.00
Atom 96 H pos: ( 0.836431 0.086637 0.254446) core sigma: 0.00
Atom 97 H pos: ( 0.782964 0.092360 0.579113) core sigma: 0.00
Atom 98 H pos: ( 0.217036 0.445310 0.152461) core sigma: 0.00
Atom 99 H pos: ( 0.215359 0.177452 0.211479) core sigma: 0.00
Atom100 H pos: ( 0.784641 0.360217 0.520095) core sigma: 0.00
Atom101 H pos: ( 0.860376 0.179301 0.556254) core sigma: 0.00
Atom102 H pos: ( 0.139624 0.358369 0.175321) core sigma: 0.00
Atom103 H pos: ( 0.138003 0.090278 0.189105) core sigma: 0.00
Atom104 H pos: ( 0.861997 0.447391 0.542470) core sigma: 0.00
Atom105 H pos: ( 0.951085 0.117829 0.697882) core sigma: 0.00
Atom106 H pos: ( 0.048915 0.419841 0.033692) core sigma: 0.00
Atom107 H pos: ( 0.048087 0.150810 0.331116) core sigma: 0.00
Atom108 H pos: ( 0.951913 0.386859 0.400458) core sigma: 0.00
Atom109 H pos: ( 0.019451 0.110356 0.553131) core sigma: 0.00
Atom110 H pos: ( 0.980549 0.427314 0.178443) core sigma: 0.00
Atom111 H pos: ( 0.979615 0.158636 0.186204) core sigma: 0.00
Atom112 H pos: ( 0.020385 0.379034 0.545370) core sigma: 0.00
Atom113 H pos: ( 1.024213 -0.003245 0.591753) core sigma: 0.00
Atom114 H pos: ( -0.024213 0.540914 0.139821) core sigma: 0.00
Atom115 H pos: ( -0.026122 0.272006 0.225769) core sigma: 0.00
Atom116 H pos: ( 1.026122 0.265663 0.505805) core sigma: 0.00
Atom117 H pos: ( 0.941651 0.030396 0.508609) core sigma: 0.00
Atom118 H pos: ( 0.058349 0.507273 0.222966) core sigma: 0.00
Atom119 H pos: ( 0.056731 0.239729 0.142373) core sigma: 0.00
Atom120 H pos: ( 0.943269 0.297941 0.589201) core sigma: 0.00
Atom121 H pos: ( 0.921398 -0.058299 0.712700) core sigma: 0.00
Atom122 H pos: ( 0.078602 0.595968 0.018875) core sigma: 0.00
Atom123 H pos: ( 0.077848 0.327597 0.345565) core sigma: 0.00
Atom124 H pos: ( 0.922152 0.210072 0.386010) core sigma: 0.00
Atom125 H pos: ( 0.845994 0.018178 0.768186) core sigma: 0.00
Atom126 H pos: ( 0.154006 0.519492 -0.036612) core sigma: 0.00
Atom127 H pos: ( 0.152204 0.250742 0.402093) core sigma: 0.00
Atom128 H pos: ( 0.847796 0.286927 0.329481) core sigma: 0.00
Atom129 H pos: ( 0.812329 -0.032421 0.665308) core sigma: 0.00
Atom130 H pos: ( 0.187671 0.570091 0.066266) core sigma: 0.00
Atom131 H pos: ( 0.186921 0.300919 0.299333) core sigma: 0.00
Atom132 H pos: ( 0.813079 0.236751 0.432241) core sigma: 0.00
Bare contribution in ppm:
Atom 1 C pos: ( 0.702166 0.334168 0.055776) bare sigma: -109.44
-136.7311 25.8270 -12.9139
29.9044 -104.5844 -67.7795
-16.3101 -73.7887 -87.0109
Atom 2 C pos: ( 0.297834 0.203502 0.675798) bare sigma: -109.44
-136.7311 25.8270 -12.9139
29.9044 -104.5844 -67.7795
-16.3101 -73.7887 -87.0109
Atom 3 C pos: ( 0.297163 0.472864 0.419799) bare sigma: -109.20
-137.0142 25.7678 12.3296
29.8059 -104.4124 67.3068
14.8687 73.3325 -86.1708
Atom 4 C pos: ( 0.702837 0.064806 0.311775) bare sigma: -109.20
-137.0142 25.7678 12.3296
29.8059 -104.4124 67.3068
14.8687 73.3325 -86.1708
Atom 5 C pos: ( 0.651102 0.281839 -0.005712) bare sigma: -97.33
-164.2524 19.0392 -14.4043
22.5538 -63.7459 -40.8844
-16.7294 -45.9248 -63.9772
Atom 6 C pos: ( 0.348898 0.255831 0.737287) bare sigma: -97.33
-164.2524 19.0392 -14.4043
22.5538 -63.7459 -40.8844
-16.7294 -45.9248 -63.9772
Atom 7 C pos: ( 0.348102 -0.011985 0.358603) bare sigma: -97.66
-164.7063 18.1165 13.1352
21.1479 -64.3622 41.0174
15.3600 45.5720 -63.9068
Atom 8 C pos: ( 0.651898 0.549654 0.372971) bare sigma: -97.66
-164.7063 18.1165 13.1352
21.1479 -64.3622 41.0174
15.3600 45.5720 -63.9068
Atom 9 C pos: ( 0.693039 0.215545 0.672309) bare sigma: -103.45
-127.3989 -10.0428 -34.4659
-6.8938 -81.6574 -59.8116
-34.6474 -71.5875 -101.2826
Atom 10 C pos: ( 0.306961 0.322125 0.059266) bare sigma: -103.45
-127.3989 -10.0428 -34.4659
-6.8938 -81.6574 -59.8116
-34.6474 -71.5875 -101.2826
Atom 11 C pos: ( 0.306072 0.054212 0.305049) bare sigma: -103.00
-127.3601 -10.8343 33.5527
-7.4453 -81.9287 59.2612
34.4196 71.5739 -99.7226
Atom 12 C pos: ( 0.693928 0.483458 0.426525) bare sigma: -103.00
-127.3601 -10.8343 33.5527
-7.4453 -81.9287 59.2612
34.4196 71.5739 -99.7226
Atom 13 C pos: ( 0.787196 0.199793 0.678328) bare sigma: -107.80
-141.4442 23.7585 -3.7859
20.7994 -90.4144 -79.6113
-1.8134 -72.0379 -91.5270
Atom 14 C pos: ( 0.212804 0.337877 0.053247) bare sigma: -107.80
-141.4442 23.7585 -3.7859
20.7994 -90.4144 -79.6113
-1.8134 -72.0379 -91.5270
Atom 15 C pos: ( 0.211916 0.069850 0.310890) bare sigma: -107.64
-141.1966 23.5613 3.8587
20.9096 -90.8111 80.2935
1.8690 71.7904 -90.9097
Atom 16 C pos: ( 0.788084 0.467820 0.420685) bare sigma: -107.64
-141.1966 23.5613 3.8587
20.9096 -90.8111 80.2935
1.8690 71.7904 -90.9097
Atom 17 C pos: ( 0.836996 0.249505 0.743019) bare sigma: -96.35
-164.8293 26.5954 -18.7180
15.3298 -59.5825 -44.7857
-14.1311 -48.0745 -64.6325
Atom 18 C pos: ( 0.163004 0.288165 -0.011445) bare sigma: -96.35
-164.8293 26.5954 -18.7180
15.3298 -59.5825 -44.7857
-14.1311 -48.0745 -64.6325
Atom 19 C pos: ( 0.162263 0.557663 0.375616) bare sigma: -96.49
-165.3770 27.0158 19.4007
15.4118 -59.3902 44.6313
14.4902 48.0168 -64.7057
Atom 20 C pos: ( 0.837737 -0.019994 0.355959) bare sigma: -96.49
-165.3770 27.0158 19.4007
15.4118 -59.3902 44.6313
14.4902 48.0168 -64.7057
Atom 21 C pos: ( 0.795361 0.316192 0.064806) bare sigma: -97.78
-121.5653 -4.7946 -34.4806
-16.4678 -84.2669 -64.6385
-26.0085 -60.4472 -87.5194
Atom 22 C pos: ( 0.204639 0.221478 0.666768) bare sigma: -97.78
-121.5653 -4.7946 -34.4806
-16.4678 -84.2669 -64.6385
-26.0085 -60.4472 -87.5194
Atom 23 C pos: ( 0.203931 0.490902 0.428913) bare sigma: -97.22
-120.7806 -3.9240 34.2107
-15.9389 -83.6040 64.9847
26.5666 61.1016 -87.2751
Atom 24 C pos: ( 0.796069 0.046768 0.302662) bare sigma: -97.22
-120.7806 -3.9240 34.2107
-15.9389 -83.6040 64.9847
26.5666 61.1016 -87.2751
Atom 25 C pos: ( 0.657774 0.408811 0.112082) bare sigma: -42.83
-43.5446 -14.5803 9.9504
-6.9141 -43.3469 -1.7255
1.9438 3.3235 -41.5841
Atom 26 C pos: ( 0.342226 0.128859 0.619492) bare sigma: -42.83
-43.5446 -14.5803 9.9504
-6.9141 -43.3469 -1.7255
1.9438 3.3235 -41.5841
Atom 27 C pos: ( 0.342655 0.398685 0.476101) bare sigma: -43.09
-43.4673 -14.4254 -10.1369
-6.7866 -43.9705 1.9862
-2.1289 -3.1398 -41.8207
Atom 28 C pos: ( 0.657345 0.138985 0.255473) bare sigma: -43.09
-43.4673 -14.4254 -10.1369
-6.7866 -43.9705 1.9862
-2.1289 -3.1398 -41.8207
Atom 29 C pos: ( 0.615170 0.372969 0.200304) bare sigma: -18.12
-22.3437 -5.0157 -8.2942
5.0257 -22.0085 -4.2935
-7.8139 5.1560 -10.0111
Atom 30 C pos: ( 0.384830 0.164700 0.531271) bare sigma: -18.12
-22.3437 -5.0157 -8.2942
5.0257 -22.0085 -4.2935
-7.8139 5.1560 -10.0111
Atom 31 C pos: ( 0.383592 0.434776 0.565059) bare sigma: -18.07
-22.8872 -5.0299 7.9177
4.6364 -21.9435 4.7112
7.3665 -4.9910 -9.3775
Atom 32 C pos: ( 0.616408 0.102894 0.166516) bare sigma: -18.07
-22.8872 -5.0299 7.9177
4.6364 -21.9435 4.7112
7.3665 -4.9910 -9.3775
Atom 33 C pos: ( 0.586932 0.459280 0.055955) bare sigma: -143.81
-143.5797 1.1689 9.6166
8.1415 -132.0223 54.8644
2.5624 49.4122 -155.8336
Atom 34 C pos: ( 0.413068 0.078389 0.675620) bare sigma: -143.81
-143.5797 1.1689 9.6166
8.1415 -132.0223 54.8644
2.5624 49.4122 -155.8336
Atom 35 C pos: ( 0.414150 0.348011 0.420901) bare sigma: -144.14
-145.2184 2.7449 -9.9447
9.4899 -131.6558 -53.7264
-3.7705 -48.9790 -155.5557
Atom 36 C pos: ( 0.585850 0.189658 0.310673) bare sigma: -144.14
-145.2184 2.7449 -9.9447
9.4899 -131.6558 -53.7264
-3.7705 -48.9790 -155.5557
Atom 37 C pos: ( 0.833745 0.136823 0.611619) bare sigma: -38.56
-38.7674 -13.9976 6.0732
-9.0422 -36.8521 2.4484
5.1531 9.7926 -40.0565
Atom 38 C pos: ( 0.166255 0.400847 0.119955) bare sigma: -38.56
-38.7674 -13.9976 6.0732
-9.0422 -36.8521 2.4484
5.1531 9.7926 -40.0565
Atom 39 C pos: ( 0.165025 0.132682 0.244323) bare sigma: -38.62
-39.0592 -13.6767 -5.9190
-8.8111 -36.7906 -2.1920
-5.2225 -9.3871 -40.0103
Atom 40 C pos: ( 0.834975 0.404988 0.487252) bare sigma: -38.62
-39.0592 -13.6767 -5.9190
-8.8111 -36.7906 -2.1920
-5.2225 -9.3871 -40.0103
Atom 41 C pos: ( 0.911454 0.077125 0.648856) bare sigma: -26.73
-29.8239 -1.9362 2.4869
-5.2819 -25.1458 2.3941
-0.4609 1.6411 -25.2181
Atom 42 C pos: ( 0.088546 0.460545 0.082719) bare sigma: -26.73
-29.8239 -1.9362 2.4869
-5.2819 -25.1458 2.3941
-0.4609 1.6411 -25.2181
Atom 43 C pos: ( 0.087313 0.191991 0.282145) bare sigma: -26.71
-29.7969 -1.8061 -2.1211
-5.1617 -25.2011 -2.3281
0.6470 -1.6008 -25.1313
Atom 44 C pos: ( 0.912687 0.345679 0.449429) bare sigma: -26.71
-29.7969 -1.8061 -2.1211
-5.1617 -25.2011 -2.3281
0.6470 -1.6008 -25.1313
Atom 45 C pos: ( 0.977185 0.051282 0.571228) bare sigma: -19.85
-17.4274 -9.0959 -9.1770
-10.5525 -25.4502 -1.3307
-15.8496 -0.1375 -16.6579
Atom 46 C pos: ( 0.022815 0.486387 0.160346) bare sigma: -19.85
-17.4274 -9.0959 -9.1770
-10.5525 -25.4502 -1.3307
-15.8496 -0.1375 -16.6579
Atom 47 C pos: ( 0.021361 0.218163 0.204794) bare sigma: -20.26
-17.5562 -9.0971 9.0711
-10.5311 -25.7087 1.6246
15.5950 0.4641 -17.5158
Atom 48 C pos: ( 0.978639 0.319507 0.526781) bare sigma: -20.26
-17.5562 -9.0971 9.0711
-10.5311 -25.7087 1.6246
15.5950 0.4641 -17.5158
Atom 49 C pos: ( 0.871293 -0.004013 0.701351) bare sigma: -21.33
-21.1085 7.5515 -1.1113
5.6741 -16.5760 -10.5031
1.0895 -13.9804 -26.3082
Atom 50 C pos: ( 0.128707 0.541682 0.030223) bare sigma: -21.33
-21.1085 7.5515 -1.1113
5.6741 -16.5760 -10.5031
1.0895 -13.9804 -26.3082
Atom 51 C pos: ( 0.127584 0.272854 0.334929) bare sigma: -21.11
-20.9285 7.7429 0.9493
5.8534 -16.3993 10.7080
-1.1055 14.0422 -26.0163
Atom 52 C pos: ( 0.872416 0.264815 0.396645) bare sigma: -21.11
-20.9285 7.7429 0.9493
5.8534 -16.3993 10.7080
-1.1055 14.0422 -26.0163
Atom 53 O pos: ( 0.621180 0.507398 -0.013317) bare sigma: -74.70
-152.2361 64.3742 -35.3959
27.9698 -29.4122 22.3085
16.5169 20.0810 -42.4649
Atom 54 O pos: ( 0.378820 0.030272 0.744891) bare sigma: -74.70
-152.2361 64.3742 -35.3959
27.9698 -29.4122 22.3085
16.5169 20.0810 -42.4649
Atom 55 O pos: ( 0.380840 0.300908 0.350744) bare sigma: -74.48
-152.4257 66.7108 29.7813
30.7528 -29.5745 -25.0087
-20.4825 -20.3621 -41.4365
Atom 56 O pos: ( 0.619160 0.236762 0.380830) bare sigma: -74.48
-152.4257 66.7108 29.7813
30.7528 -29.5745 -25.0087
-20.4825 -20.3621 -41.4365
Atom 57 O pos: ( 0.504063 0.457000 0.075298) bare sigma: -152.81
-237.2209 10.6031 50.5149
12.6606 -71.1853 137.8497
50.6323 128.7263 -150.0228
Atom 58 O pos: ( 0.495937 0.080669 0.656277) bare sigma: -152.81
-237.2209 10.6031 50.5149
12.6606 -71.1853 137.8497
50.6323 128.7263 -150.0228
Atom 59 O pos: ( 0.496468 0.348441 0.442700) bare sigma: -154.13
-233.0351 16.1974 -54.3704
18.5560 -74.0668 -137.6229
-52.0723 -127.0713 -155.2761
Atom 60 O pos: ( 0.503532 0.189229 0.288874) bare sigma: -154.13
-233.0351 16.1974 -54.3704
18.5560 -74.0668 -137.6229
-52.0723 -127.0713 -155.2761
Atom 61 H pos: ( 0.570793 0.010661 -0.039526) bare sigma: 8.95
12.3125 -6.9132 6.7704
-10.8997 8.8883 -6.5640
4.9422 -8.8257 5.6398
Atom 62 H pos: ( 0.429207 0.527009 0.771100) bare sigma: 8.95
12.3125 -6.9132 6.7704
-10.8997 8.8883 -6.5640
4.9422 -8.8257 5.6398
Atom 63 H pos: ( 0.430809 0.258428 0.325202) bare sigma: 8.66
11.7793 -7.6015 -6.5678
-10.9838 9.2046 6.6884
-4.9983 8.9650 4.9830
Atom 64 H pos: ( 0.569191 0.279242 0.406372) bare sigma: 8.66
11.7793 -7.6015 -6.5678
-10.9838 9.2046 6.6884
-4.9983 8.9650 4.9830
Atom 65 H pos: ( 0.710779 0.459486 0.128133) bare sigma: 22.52
23.2075 0.8009 -1.4284
1.8090 23.1198 2.8643
0.6920 -0.9387 21.2209
Atom 66 H pos: ( 0.289221 0.078183 0.603441) bare sigma: 22.52
23.2075 0.8009 -1.4284
1.8090 23.1198 2.8643
0.6920 -0.9387 21.2209
Atom 67 H pos: ( 0.290827 0.346764 0.492171) bare sigma: 22.28
22.8832 0.9542 1.3366
1.8734 22.9546 -2.7761
-0.7495 0.8722 21.0034
Atom 68 H pos: ( 0.709173 0.190906 0.239404) bare sigma: 22.28
22.8832 0.9542 1.3366
1.8734 22.9546 -2.7761
-0.7495 0.8722 21.0034
Atom 69 H pos: ( 0.573664 0.425449 0.233464) bare sigma: 23.95
23.9678 -3.3659 -1.8466
-0.1165 23.2325 2.2016
-2.0931 2.4380 24.6379
Atom 70 H pos: ( 0.426336 0.112221 0.498110) bare sigma: 23.95
23.9678 -3.3659 -1.8466
-0.1165 23.2325 2.2016
-2.0931 2.4380 24.6379
Atom 71 H pos: ( 0.424618 0.382491 0.599190) bare sigma: 23.87
23.6541 -3.2692 1.7437
0.0006 23.2661 -2.3539
2.0334 -2.7575 24.6768
Atom 72 H pos: ( 0.575382 0.155179 0.132385) bare sigma: 23.87
23.6541 -3.2692 1.7437
0.0006 23.2661 -2.3539
2.0334 -2.7575 24.6768
Atom 73 H pos: ( 0.570488 0.315190 0.184883) bare sigma: 23.38
23.6163 1.0096 -0.0001
4.1115 25.1914 -2.8794
-1.1200 -0.0590 21.3386
Atom 74 H pos: ( 0.429512 0.222480 0.546691) bare sigma: 23.38
23.6163 1.0096 -0.0001
4.1115 25.1914 -2.8794
-1.1200 -0.0590 21.3386
Atom 75 H pos: ( 0.428150 -0.044459 0.551340) bare sigma: 23.56
23.6930 0.8782 0.0523
3.8692 25.4811 2.9825
1.2320 0.0024 21.5014
Atom 76 H pos: ( 0.571850 0.582129 0.180234) bare sigma: 23.56
23.6930 0.8782 0.0523
3.8692 25.4811 2.9825
1.2320 0.0024 21.5014
Atom 77 H pos: ( 0.668254 0.351966 0.248542) bare sigma: 25.33
24.5715 -0.4431 2.3814
1.0944 24.1820 -2.9073
2.7211 0.5891 27.2356
Atom 78 H pos: ( 0.331746 0.185704 0.483032) bare sigma: 25.33
24.5715 -0.4431 2.3814
1.0944 24.1820 -2.9073
2.7211 0.5891 27.2356
Atom 79 H pos: ( 0.329028 0.455073 0.611635) bare sigma: 25.32
24.6904 -0.3869 -2.5407
0.9357 24.0711 2.8352
-2.8241 -0.7619 27.1920
Atom 80 H pos: ( 0.670972 0.082597 0.119939) bare sigma: 25.32
24.6904 -0.3869 -2.5407
0.9357 24.0711 2.8352
-2.8241 -0.7619 27.1920
Atom 81 H pos: ( 0.577732 0.293130 -0.012571) bare sigma: 16.83
15.9338 -1.2393 1.2756
0.3403 17.7508 3.2817
0.8737 3.5633 16.8119
Atom 82 H pos: ( 0.422268 0.244540 0.744145) bare sigma: 16.83
15.9338 -1.2393 1.2756
0.3403 17.7508 3.2817
0.8737 3.5633 16.8119
Atom 83 H pos: ( 0.421604 -0.022744 0.352395) bare sigma: 16.81
15.9523 -1.4846 -1.6446
0.2131 17.6697 -3.3721
-0.9295 -3.6622 16.7992
Atom 84 H pos: ( 0.578396 0.560413 0.379180) bare sigma: 16.81
15.9523 -1.4846 -1.6446
0.2131 17.6697 -3.3721
-0.9295 -3.6622 16.7992
Atom 85 H pos: ( 0.652678 0.176342 0.623813) bare sigma: 16.63
20.0085 -2.3242 -0.8399
-2.1410 15.1218 1.0363
-2.1836 -0.4675 14.7497
Atom 86 H pos: ( 0.347322 0.361327 0.107761) bare sigma: 16.63
20.0085 -2.3242 -0.8399
-2.1410 15.1218 1.0363
-2.1836 -0.4675 14.7497
Atom 87 H pos: ( 0.346719 0.094232 0.257394) bare sigma: 16.64
19.9770 -2.4765 0.6462
-2.1297 15.0266 -1.3524
2.2062 0.5585 14.9290
Atom 88 H pos: ( 0.653281 0.443437 0.474180) bare sigma: 16.64
19.9770 -2.4765 0.6462
-2.1297 15.0266 -1.3524
2.2062 0.5585 14.9290
Atom 89 H pos: ( 0.909891 0.238141 0.750424) bare sigma: 16.75
14.4166 0.0328 0.5668
-0.2934 18.2868 3.7436
1.2508 2.6882 17.5563
Atom 90 H pos: ( 0.090109 0.299529 -0.018850) bare sigma: 16.75
14.4166 0.0328 0.5668
-0.2934 18.2868 3.7436
1.2508 2.6882 17.5563
Atom 91 H pos: ( 0.089365 0.569198 0.383274) bare sigma: 16.82
14.4171 0.2234 -0.2207
-0.3378 18.4433 -3.6838
-1.1407 -2.6143 17.5883
Atom 92 H pos: ( 0.910635 -0.031529 0.348300) bare sigma: 16.82
14.4171 0.2234 -0.2207
-0.3378 18.4433 -3.6838
-1.1407 -2.6143 17.5883
Atom 93 H pos: ( 0.835431 0.356423 0.113040) bare sigma: 17.40
20.7140 -0.9672 -1.1968
-1.7881 16.2367 -0.2648
-1.2979 -0.2022 15.2356
Atom 94 H pos: ( 0.164569 0.181246 0.618535) bare sigma: 17.40
20.7140 -0.9672 -1.1968
-1.7881 16.2367 -0.2648
-1.2979 -0.2022 15.2356
Atom 95 H pos: ( 0.163569 0.451032 0.477128) bare sigma: 17.42
20.7757 -0.7254 1.2192
-1.7787 16.3201 0.3981
1.3193 0.1679 15.1733
Atom 96 H pos: ( 0.836431 0.086637 0.254446) bare sigma: 17.42
20.7757 -0.7254 1.2192
-1.7787 16.3201 0.3981
1.3193 0.1679 15.1733
Atom 97 H pos: ( 0.782964 0.092360 0.579113) bare sigma: 23.50
24.4676 -0.6613 1.7298
-0.2025 22.1300 4.0526
2.6696 2.1390 23.8951
Atom 98 H pos: ( 0.217036 0.445310 0.152461) bare sigma: 23.50
24.4676 -0.6613 1.7298
-0.2025 22.1300 4.0526
2.6696 2.1390 23.8951
Atom 99 H pos: ( 0.215359 0.177452 0.211479) bare sigma: 23.56
24.4744 -0.6479 -1.7544
-0.1019 22.1165 -4.1184
-2.7061 -1.9865 24.0859
Atom100 H pos: ( 0.784641 0.360217 0.520095) bare sigma: 23.56
24.4744 -0.6479 -1.7544
-0.1019 22.1165 -4.1184
-2.7061 -1.9865 24.0859
Atom101 H pos: ( 0.860376 0.179301 0.556254) bare sigma: 21.40
18.8363 -0.6600 -1.0797
1.0690 22.2982 -4.7097
-1.9441 -2.2731 23.0545
Atom102 H pos: ( 0.139624 0.358369 0.175321) bare sigma: 21.40
18.8363 -0.6600 -1.0797
1.0690 22.2982 -4.7097
-1.9441 -2.2731 23.0545
Atom103 H pos: ( 0.138003 0.090278 0.189105) bare sigma: 21.40
18.7883 -0.5845 1.1447
1.0836 22.3284 4.8197
1.8668 2.5029 23.0767
Atom104 H pos: ( 0.861997 0.447391 0.542470) bare sigma: 21.40
18.7883 -0.5845 1.1447
1.0836 22.3284 4.8197
1.8668 2.5029 23.0767
Atom105 H pos: ( 0.951085 0.117829 0.697882) bare sigma: 21.50
21.7168 1.9218 2.3726
1.1821 21.6153 4.9947
2.0922 2.8000 21.1734
Atom106 H pos: ( 0.048915 0.419841 0.033692) bare sigma: 21.50
21.7168 1.9218 2.3726
1.1821 21.6153 4.9947
2.0922 2.8000 21.1734
Atom107 H pos: ( 0.048087 0.150810 0.331116) bare sigma: 21.52
21.7083 1.9627 -2.2193
1.1392 21.6930 -4.9709
-2.0980 -2.7078 21.1597
Atom108 H pos: ( 0.951913 0.386859 0.400458) bare sigma: 21.52
21.7083 1.9627 -2.2193
1.1392 21.6930 -4.9709
-2.0980 -2.7078 21.1597
Atom109 H pos: ( 0.019451 0.110356 0.553131) bare sigma: 22.62
23.9674 2.9783 -2.2441
1.7019 23.0167 -0.5600
-3.4058 -2.6298 20.8714
Atom110 H pos: ( 0.980549 0.427314 0.178443) bare sigma: 22.62
23.9674 2.9783 -2.2441
1.7019 23.0167 -0.5600
-3.4058 -2.6298 20.8714
Atom111 H pos: ( 0.979615 0.158636 0.186204) bare sigma: 22.58
23.9240 2.9158 2.4415
1.6808 22.9301 0.6888
3.4573 2.6686 20.8965
Atom112 H pos: ( 0.020385 0.379034 0.545370) bare sigma: 22.58
23.9240 2.9158 2.4415
1.6808 22.9301 0.6888
3.4573 2.6686 20.8965
Atom113 H pos: ( 1.024213 -0.003245 0.591753) bare sigma: 22.81
24.9991 -3.1924 1.5672
-3.8094 22.3666 0.3009
0.0987 -0.2240 21.0613
Atom114 H pos: ( -0.024213 0.540914 0.139821) bare sigma: 22.81
24.9991 -3.1924 1.5672
-3.8094 22.3666 0.3009
0.0987 -0.2240 21.0613
Atom115 H pos: ( -0.026122 0.272006 0.225769) bare sigma: 22.76
25.0099 -3.2401 -1.4674
-3.8950 22.2438 -0.2184
-0.1043 0.3202 21.0311
Atom116 H pos: ( 1.026122 0.265663 0.505805) bare sigma: 22.76
25.0099 -3.2401 -1.4674
-3.8950 22.2438 -0.2184
-0.1043 0.3202 21.0311
Atom117 H pos: ( 0.941651 0.030396 0.508609) bare sigma: 23.57
22.0413 0.8033 0.6575
1.5643 22.0422 3.1671
2.3453 1.9617 26.6298
Atom118 H pos: ( 0.058349 0.507273 0.222966) bare sigma: 23.57
22.0413 0.8033 0.6575
1.5643 22.0422 3.1671
2.3453 1.9617 26.6298
Atom119 H pos: ( 0.056731 0.239729 0.142373) bare sigma: 23.52
22.0564 0.7938 -0.4967
1.5287 22.0068 -3.0960
-2.1943 -1.8943 26.4982
Atom120 H pos: ( 0.943269 0.297941 0.589201) bare sigma: 23.52
22.0564 0.7938 -0.4967
1.5287 22.0068 -3.0960
-2.1943 -1.8943 26.4982
Atom121 H pos: ( 0.921398 -0.058299 0.712700) bare sigma: 23.70
24.4592 -0.2789 3.0262
-1.7075 24.9070 -0.9270
2.1787 -4.4860 21.7339
Atom122 H pos: ( 0.078602 0.595968 0.018875) bare sigma: 23.70
24.4592 -0.2789 3.0262
-1.7075 24.9070 -0.9270
2.1787 -4.4860 21.7339
Atom123 H pos: ( 0.077848 0.327597 0.345565) bare sigma: 23.70
24.3808 -0.2258 -2.8706
-1.7255 25.0271 0.9498
-2.1592 4.5423 21.6981
Atom124 H pos: ( 0.922152 0.210072 0.386010) bare sigma: 23.70
24.3808 -0.2258 -2.8706
-1.7255 25.0271 0.9498
-2.1592 4.5423 21.6981
Atom125 H pos: ( 0.845994 0.018178 0.768186) bare sigma: 22.27
21.3006 0.1916 -2.2643
-0.3163 20.9675 1.3710
-1.7841 -2.7144 24.5351
Atom126 H pos: ( 0.154006 0.519492 -0.036612) bare sigma: 22.27
21.3006 0.1916 -2.2643
-0.3163 20.9675 1.3710
-1.7841 -2.7144 24.5351
Atom127 H pos: ( 0.152204 0.250742 0.402093) bare sigma: 22.23
21.2171 0.2291 2.1996
-0.3509 20.8883 -1.3513
1.6693 2.7428 24.5923
Atom128 H pos: ( 0.847796 0.286927 0.329481) bare sigma: 22.23
21.2171 0.2291 2.1996
-0.3509 20.8883 -1.3513
1.6693 2.7428 24.5923
Atom129 H pos: ( 0.812329 -0.032421 0.665308) bare sigma: 24.58
26.4466 2.6664 0.5226
3.4845 25.0614 2.6762
-0.5621 -2.4640 22.2363
Atom130 H pos: ( 0.187671 0.570091 0.066266) bare sigma: 24.58
26.4466 2.6664 0.5226
3.4845 25.0614 2.6762
-0.5621 -2.4640 22.2363
Atom131 H pos: ( 0.186921 0.300919 0.299333) bare sigma: 24.57
26.4794 2.7442 -0.5604
3.5228 25.0621 -2.6353
0.4858 2.6189 22.1641
Atom132 H pos: ( 0.813079 0.236751 0.432241) bare sigma: 24.57
26.4794 2.7442 -0.5604
3.5228 25.0621 -2.6353
0.4858 2.6189 22.1641
Diamagnetic contribution in ppm:
Atom 1 C pos: ( 0.702166 0.334168 0.055776) dia sigma: 4.05
4.0501 -0.0052 0.0007
-0.0052 4.0514 0.0098
0.0007 0.0098 4.0438
Atom 2 C pos: ( 0.297834 0.203502 0.675798) dia sigma: 4.05
4.0501 -0.0052 0.0007
-0.0052 4.0514 0.0098
0.0007 0.0098 4.0438
Atom 3 C pos: ( 0.297163 0.472864 0.419799) dia sigma: 4.04
4.0452 -0.0057 -0.0005
-0.0057 4.0459 -0.0098
-0.0005 -0.0098 4.0381
Atom 4 C pos: ( 0.702837 0.064806 0.311775) dia sigma: 4.04
4.0452 -0.0057 -0.0005
-0.0057 4.0459 -0.0098
-0.0005 -0.0098 4.0381
Atom 5 C pos: ( 0.651102 0.281839 -0.005712) dia sigma: 4.07
4.0711 0.0004 0.0017
0.0004 4.0691 0.0065
0.0017 0.0065 4.0688
Atom 6 C pos: ( 0.348898 0.255831 0.737287) dia sigma: 4.07
4.0711 0.0004 0.0017
0.0004 4.0691 0.0065
0.0017 0.0065 4.0688
Atom 7 C pos: ( 0.348102 -0.011985 0.358603) dia sigma: 4.07
4.0692 0.0000 -0.0018
0.0000 4.0669 -0.0061
-0.0018 -0.0061 4.0665
Atom 8 C pos: ( 0.651898 0.549654 0.372971) dia sigma: 4.07
4.0692 0.0000 -0.0018
0.0000 4.0669 -0.0061
-0.0018 -0.0061 4.0665
Atom 9 C pos: ( 0.693039 0.215545 0.672309) dia sigma: 4.08
4.0799 -0.0046 -0.0013
-0.0046 4.0747 0.0023
-0.0013 0.0023 4.0732
Atom 10 C pos: ( 0.306961 0.322125 0.059266) dia sigma: 4.08
4.0799 -0.0046 -0.0013
-0.0046 4.0747 0.0023
-0.0013 0.0023 4.0732
Atom 11 C pos: ( 0.306072 0.054212 0.305049) dia sigma: 4.07
4.0721 -0.0047 0.0012
-0.0047 4.0682 -0.0019
0.0012 -0.0019 4.0660
Atom 12 C pos: ( 0.693928 0.483458 0.426525) dia sigma: 4.07
4.0721 -0.0047 0.0012
-0.0047 4.0682 -0.0019
0.0012 -0.0019 4.0660
Atom 13 C pos: ( 0.787196 0.199793 0.678328) dia sigma: 4.04
4.0460 0.0001 -0.0002
0.0001 4.0402 0.0034
-0.0002 0.0034 4.0459
Atom 14 C pos: ( 0.212804 0.337877 0.053247) dia sigma: 4.04
4.0460 0.0001 -0.0002
0.0001 4.0402 0.0034
-0.0002 0.0034 4.0459
Atom 15 C pos: ( 0.211916 0.069850 0.310890) dia sigma: 4.04
4.0440 0.0000 0.0002
0.0000 4.0383 -0.0032
0.0002 -0.0032 4.0441
Atom 16 C pos: ( 0.788084 0.467820 0.420685) dia sigma: 4.04
4.0440 0.0000 0.0002
0.0000 4.0383 -0.0032
0.0002 -0.0032 4.0441
Atom 17 C pos: ( 0.836996 0.249505 0.743019) dia sigma: 4.07
4.0758 -0.0002 0.0009
-0.0002 4.0750 0.0083
0.0009 0.0083 4.0728
Atom 18 C pos: ( 0.163004 0.288165 -0.011445) dia sigma: 4.07
4.0758 -0.0002 0.0009
-0.0002 4.0750 0.0083
0.0009 0.0083 4.0728
Atom 19 C pos: ( 0.162263 0.557663 0.375616) dia sigma: 4.07
4.0731 -0.0007 -0.0009
-0.0007 4.0726 -0.0084
-0.0009 -0.0084 4.0699
Atom 20 C pos: ( 0.837737 -0.019994 0.355959) dia sigma: 4.07
4.0731 -0.0007 -0.0009
-0.0007 4.0726 -0.0084
-0.0009 -0.0084 4.0699
Atom 21 C pos: ( 0.795361 0.316192 0.064806) dia sigma: 4.08
4.0869 -0.0032 0.0008
-0.0032 4.0787 0.0047
0.0008 0.0047 4.0786
Atom 22 C pos: ( 0.204639 0.221478 0.666768) dia sigma: 4.08
4.0869 -0.0032 0.0008
-0.0032 4.0787 0.0047
0.0008 0.0047 4.0786
Atom 23 C pos: ( 0.203931 0.490902 0.428913) dia sigma: 4.08
4.0827 -0.0037 -0.0008
-0.0037 4.0733 -0.0046
-0.0008 -0.0046 4.0731
Atom 24 C pos: ( 0.796069 0.046768 0.302662) dia sigma: 4.08
4.0827 -0.0037 -0.0008
-0.0037 4.0733 -0.0046
-0.0008 -0.0046 4.0731
Atom 25 C pos: ( 0.657774 0.408811 0.112082) dia sigma: 3.91
3.9098 -0.0107 0.0036
-0.0107 3.9126 -0.0023
0.0036 -0.0023 3.9156
Atom 26 C pos: ( 0.342226 0.128859 0.619492) dia sigma: 3.91
3.9098 -0.0107 0.0036
-0.0107 3.9126 -0.0023
0.0036 -0.0023 3.9156
Atom 27 C pos: ( 0.342655 0.398685 0.476101) dia sigma: 3.91
3.9117 -0.0114 -0.0034
-0.0114 3.9144 0.0024
-0.0034 0.0024 3.9168
Atom 28 C pos: ( 0.657345 0.138985 0.255473) dia sigma: 3.91
3.9117 -0.0114 -0.0034
-0.0114 3.9144 0.0024
-0.0034 0.0024 3.9168
Atom 29 C pos: ( 0.615170 0.372969 0.200304) dia sigma: 3.97
3.9661 0.0043 -0.0067
0.0043 3.9642 -0.0052
-0.0067 -0.0052 3.9775
Atom 30 C pos: ( 0.384830 0.164700 0.531271) dia sigma: 3.97
3.9661 0.0043 -0.0067
0.0043 3.9642 -0.0052
-0.0067 -0.0052 3.9775
Atom 31 C pos: ( 0.383592 0.434776 0.565059) dia sigma: 3.97
3.9688 0.0044 0.0068
0.0044 3.9668 0.0054
0.0068 0.0054 3.9802
Atom 32 C pos: ( 0.616408 0.102894 0.166516) dia sigma: 3.97
3.9688 0.0044 0.0068
0.0044 3.9668 0.0054
0.0068 0.0054 3.9802
Atom 33 C pos: ( 0.586932 0.459280 0.055955) dia sigma: 3.96
3.9553 0.0208 -0.0247
0.0208 3.9520 0.0015
-0.0247 0.0015 3.9612
Atom 34 C pos: ( 0.413068 0.078389 0.675620) dia sigma: 3.96
3.9553 0.0208 -0.0247
0.0208 3.9520 0.0015
-0.0247 0.0015 3.9612
Atom 35 C pos: ( 0.414150 0.348011 0.420901) dia sigma: 3.95
3.9516 0.0207 0.0246
0.0207 3.9482 -0.0014
0.0246 -0.0014 3.9604
Atom 36 C pos: ( 0.585850 0.189658 0.310673) dia sigma: 3.95
3.9516 0.0207 0.0246
0.0207 3.9482 -0.0014
0.0246 -0.0014 3.9604
Atom 37 C pos: ( 0.833745 0.136823 0.611619) dia sigma: 3.95
3.9497 -0.0098 -0.0010
-0.0098 3.9516 0.0064
-0.0010 0.0064 3.9535
Atom 38 C pos: ( 0.166255 0.400847 0.119955) dia sigma: 3.95
3.9497 -0.0098 -0.0010
-0.0098 3.9516 0.0064
-0.0010 0.0064 3.9535
Atom 39 C pos: ( 0.165025 0.132682 0.244323) dia sigma: 3.95
3.9498 -0.0096 0.0011
-0.0096 3.9515 -0.0067
0.0011 -0.0067 3.9541
Atom 40 C pos: ( 0.834975 0.404988 0.487252) dia sigma: 3.95
3.9498 -0.0096 0.0011
-0.0096 3.9515 -0.0067
0.0011 -0.0067 3.9541
Atom 41 C pos: ( 0.911454 0.077125 0.648856) dia sigma: 3.89
3.8957 -0.0032 -0.0048
-0.0032 3.8921 -0.0041
-0.0048 -0.0041 3.8940
Atom 42 C pos: ( 0.088546 0.460545 0.082719) dia sigma: 3.89
3.8957 -0.0032 -0.0048
-0.0032 3.8921 -0.0041
-0.0048 -0.0041 3.8940
Atom 43 C pos: ( 0.087313 0.191991 0.282145) dia sigma: 3.90
3.8973 -0.0030 0.0049
-0.0030 3.8937 0.0042
0.0049 0.0042 3.8958
Atom 44 C pos: ( 0.912687 0.345679 0.449429) dia sigma: 3.90
3.8973 -0.0030 0.0049
-0.0030 3.8937 0.0042
0.0049 0.0042 3.8958
Atom 45 C pos: ( 0.977185 0.051282 0.571228) dia sigma: 3.97
3.9702 -0.0019 -0.0057
-0.0019 3.9677 0.0014
-0.0057 0.0014 3.9719
Atom 46 C pos: ( 0.022815 0.486387 0.160346) dia sigma: 3.97
3.9702 -0.0019 -0.0057
-0.0019 3.9677 0.0014
-0.0057 0.0014 3.9719
Atom 47 C pos: ( 0.021361 0.218163 0.204794) dia sigma: 3.97
3.9716 -0.0019 0.0054
-0.0019 3.9690 -0.0012
0.0054 -0.0012 3.9732
Atom 48 C pos: ( 0.978639 0.319507 0.526781) dia sigma: 3.97
3.9716 -0.0019 0.0054
-0.0019 3.9690 -0.0012
0.0054 -0.0012 3.9732
Atom 49 C pos: ( 0.871293 -0.004013 0.701351) dia sigma: 3.96
3.9574 0.0026 -0.0044
0.0026 3.9651 -0.0029
-0.0044 -0.0029 3.9617
Atom 50 C pos: ( 0.128707 0.541682 0.030223) dia sigma: 3.96
3.9574 0.0026 -0.0044
0.0026 3.9651 -0.0029
-0.0044 -0.0029 3.9617
Atom 51 C pos: ( 0.127584 0.272854 0.334929) dia sigma: 3.96
3.9586 0.0026 0.0045
0.0026 3.9660 0.0029
0.0045 0.0029 3.9628
Atom 52 C pos: ( 0.872416 0.264815 0.396645) dia sigma: 3.96
3.9586 0.0026 0.0045
0.0026 3.9660 0.0029
0.0045 0.0029 3.9628
Atom 53 O pos: ( 0.621180 0.507398 -0.013317) dia sigma: 8.67
8.5942 -0.0277 -0.0211
-0.0277 8.6893 -0.1938
-0.0211 -0.1938 8.7273
Atom 54 O pos: ( 0.378820 0.030272 0.744891) dia sigma: 8.67
8.5942 -0.0277 -0.0211
-0.0277 8.6893 -0.1938
-0.0211 -0.1938 8.7273
Atom 55 O pos: ( 0.380840 0.300908 0.350744) dia sigma: 8.67
8.5870 -0.0294 0.0283
-0.0294 8.6971 0.1916
0.0283 0.1916 8.7356
Atom 56 O pos: ( 0.619160 0.236762 0.380830) dia sigma: 8.67
8.5870 -0.0294 0.0283
-0.0294 8.6971 0.1916
0.0283 0.1916 8.7356
Atom 57 O pos: ( 0.504063 0.457000 0.075298) dia sigma: 8.69
8.8963 0.0213 -0.0755
0.0213 8.6189 0.1095
-0.0755 0.1095 8.5572
Atom 58 O pos: ( 0.495937 0.080669 0.656277) dia sigma: 8.69
8.8963 0.0213 -0.0755
0.0213 8.6189 0.1095
-0.0755 0.1095 8.5572
Atom 59 O pos: ( 0.496468 0.348441 0.442700) dia sigma: 8.73
8.9282 0.0164 0.0847
0.0164 8.6516 -0.1079
0.0847 -0.1079 8.5989
Atom 60 O pos: ( 0.503532 0.189229 0.288874) dia sigma: 8.73
8.9282 0.0164 0.0847
0.0164 8.6516 -0.1079
0.0847 -0.1079 8.5989
Atom 61 H pos: ( 0.570793 0.010661 -0.039526) dia sigma: 0.18
0.1776 -0.0000 -0.0000
-0.0000 0.1776 0.0000
-0.0000 0.0000 0.1776
Atom 62 H pos: ( 0.429207 0.527009 0.771100) dia sigma: 0.18
0.1776 -0.0000 -0.0000
-0.0000 0.1776 0.0000
-0.0000 0.0000 0.1776
Atom 63 H pos: ( 0.430809 0.258428 0.325202) dia sigma: 0.18
0.1765 -0.0000 -0.0000
-0.0000 0.1765 0.0000
-0.0000 0.0000 0.1765
Atom 64 H pos: ( 0.569191 0.279242 0.406372) dia sigma: 0.18
0.1765 -0.0000 -0.0000
-0.0000 0.1765 0.0000
-0.0000 0.0000 0.1765
Atom 65 H pos: ( 0.710779 0.459486 0.128133) dia sigma: 0.24
0.2355 -0.0000 -0.0000
-0.0000 0.2355 0.0000
-0.0000 0.0000 0.2355
Atom 66 H pos: ( 0.289221 0.078183 0.603441) dia sigma: 0.24
0.2355 -0.0000 -0.0000
-0.0000 0.2355 0.0000
-0.0000 0.0000 0.2355
Atom 67 H pos: ( 0.290827 0.346764 0.492171) dia sigma: 0.23
0.2345 -0.0000 -0.0000
-0.0000 0.2345 0.0000
-0.0000 0.0000 0.2345
Atom 68 H pos: ( 0.709173 0.190906 0.239404) dia sigma: 0.23
0.2345 -0.0000 -0.0000
-0.0000 0.2345 0.0000
-0.0000 0.0000 0.2345
Atom 69 H pos: ( 0.573664 0.425449 0.233464) dia sigma: 0.23
0.2332 -0.0000 -0.0000
-0.0000 0.2332 0.0000
-0.0000 0.0000 0.2332
Atom 70 H pos: ( 0.426336 0.112221 0.498110) dia sigma: 0.23
0.2332 -0.0000 -0.0000
-0.0000 0.2332 0.0000
-0.0000 0.0000 0.2332
Atom 71 H pos: ( 0.424618 0.382491 0.599190) dia sigma: 0.23
0.2327 -0.0000 -0.0000
-0.0000 0.2327 0.0000
-0.0000 0.0000 0.2327
Atom 72 H pos: ( 0.575382 0.155179 0.132385) dia sigma: 0.23
0.2327 -0.0000 -0.0000
-0.0000 0.2327 0.0000
-0.0000 0.0000 0.2327
Atom 73 H pos: ( 0.570488 0.315190 0.184883) dia sigma: 0.23
0.2301 -0.0000 -0.0000
-0.0000 0.2301 0.0000
-0.0000 0.0000 0.2301
Atom 74 H pos: ( 0.429512 0.222480 0.546691) dia sigma: 0.23
0.2301 -0.0000 -0.0000
-0.0000 0.2301 0.0000
-0.0000 0.0000 0.2301
Atom 75 H pos: ( 0.428150 -0.044459 0.551340) dia sigma: 0.23
0.2309 -0.0000 -0.0000
-0.0000 0.2309 0.0000
-0.0000 0.0000 0.2309
Atom 76 H pos: ( 0.571850 0.582129 0.180234) dia sigma: 0.23
0.2309 -0.0000 -0.0000
-0.0000 0.2309 0.0000
-0.0000 0.0000 0.2309
Atom 77 H pos: ( 0.668254 0.351966 0.248542) dia sigma: 0.24
0.2354 -0.0000 -0.0000
-0.0000 0.2354 0.0000
-0.0000 0.0000 0.2354
Atom 78 H pos: ( 0.331746 0.185704 0.483032) dia sigma: 0.24
0.2354 -0.0000 -0.0000
-0.0000 0.2354 0.0000
-0.0000 0.0000 0.2354
Atom 79 H pos: ( 0.329028 0.455073 0.611635) dia sigma: 0.24
0.2356 -0.0000 -0.0000
-0.0000 0.2356 0.0000
-0.0000 0.0000 0.2356
Atom 80 H pos: ( 0.670972 0.082597 0.119939) dia sigma: 0.24
0.2356 -0.0000 -0.0000
-0.0000 0.2356 0.0000
-0.0000 0.0000 0.2356
Atom 81 H pos: ( 0.577732 0.293130 -0.012571) dia sigma: 0.23
0.2320 -0.0000 -0.0000
-0.0000 0.2320 0.0000
-0.0000 0.0000 0.2320
Atom 82 H pos: ( 0.422268 0.244540 0.744145) dia sigma: 0.23
0.2320 -0.0000 -0.0000
-0.0000 0.2320 0.0000
-0.0000 0.0000 0.2320
Atom 83 H pos: ( 0.421604 -0.022744 0.352395) dia sigma: 0.23
0.2314 -0.0000 -0.0000
-0.0000 0.2314 0.0000
-0.0000 0.0000 0.2314
Atom 84 H pos: ( 0.578396 0.560413 0.379180) dia sigma: 0.23
0.2314 -0.0000 -0.0000
-0.0000 0.2314 0.0000
-0.0000 0.0000 0.2314
Atom 85 H pos: ( 0.652678 0.176342 0.623813) dia sigma: 0.23
0.2319 -0.0000 -0.0000
-0.0000 0.2319 0.0000
-0.0000 0.0000 0.2319
Atom 86 H pos: ( 0.347322 0.361327 0.107761) dia sigma: 0.23
0.2319 -0.0000 -0.0000
-0.0000 0.2319 0.0000
-0.0000 0.0000 0.2319
Atom 87 H pos: ( 0.346719 0.094232 0.257394) dia sigma: 0.23
0.2317 -0.0000 -0.0000
-0.0000 0.2317 0.0000
-0.0000 0.0000 0.2317
Atom 88 H pos: ( 0.653281 0.443437 0.474180) dia sigma: 0.23
0.2317 -0.0000 -0.0000
-0.0000 0.2317 0.0000
-0.0000 0.0000 0.2317
Atom 89 H pos: ( 0.909891 0.238141 0.750424) dia sigma: 0.24
0.2363 -0.0000 -0.0000
-0.0000 0.2363 0.0000
-0.0000 0.0000 0.2363
Atom 90 H pos: ( 0.090109 0.299529 -0.018850) dia sigma: 0.24
0.2363 -0.0000 -0.0000
-0.0000 0.2363 0.0000
-0.0000 0.0000 0.2363
Atom 91 H pos: ( 0.089365 0.569198 0.383274) dia sigma: 0.24
0.2368 -0.0000 -0.0000
-0.0000 0.2368 0.0000
-0.0000 0.0000 0.2368
Atom 92 H pos: ( 0.910635 -0.031529 0.348300) dia sigma: 0.24
0.2368 -0.0000 -0.0000
-0.0000 0.2368 0.0000
-0.0000 0.0000 0.2368
Atom 93 H pos: ( 0.835431 0.356423 0.113040) dia sigma: 0.23
0.2327 -0.0000 -0.0000
-0.0000 0.2327 0.0000
-0.0000 0.0000 0.2327
Atom 94 H pos: ( 0.164569 0.181246 0.618535) dia sigma: 0.23
0.2327 -0.0000 -0.0000
-0.0000 0.2327 0.0000
-0.0000 0.0000 0.2327
Atom 95 H pos: ( 0.163569 0.451032 0.477128) dia sigma: 0.23
0.2330 -0.0000 -0.0000
-0.0000 0.2330 0.0000
-0.0000 0.0000 0.2330
Atom 96 H pos: ( 0.836431 0.086637 0.254446) dia sigma: 0.23
0.2330 -0.0000 -0.0000
-0.0000 0.2330 0.0000
-0.0000 0.0000 0.2330
Atom 97 H pos: ( 0.782964 0.092360 0.579113) dia sigma: 0.24
0.2360 -0.0000 -0.0000
-0.0000 0.2360 0.0000
-0.0000 0.0000 0.2360
Atom 98 H pos: ( 0.217036 0.445310 0.152461) dia sigma: 0.24
0.2360 -0.0000 -0.0000
-0.0000 0.2360 0.0000
-0.0000 0.0000 0.2360
Atom 99 H pos: ( 0.215359 0.177452 0.211479) dia sigma: 0.24
0.2360 -0.0000 -0.0000
-0.0000 0.2360 0.0000
-0.0000 0.0000 0.2360
Atom100 H pos: ( 0.784641 0.360217 0.520095) dia sigma: 0.24
0.2360 -0.0000 -0.0000
-0.0000 0.2360 0.0000
-0.0000 0.0000 0.2360
Atom101 H pos: ( 0.860376 0.179301 0.556254) dia sigma: 0.24
0.2355 -0.0000 -0.0000
-0.0000 0.2355 0.0000
-0.0000 0.0000 0.2355
Atom102 H pos: ( 0.139624 0.358369 0.175321) dia sigma: 0.24
0.2355 -0.0000 -0.0000
-0.0000 0.2355 0.0000
-0.0000 0.0000 0.2355
Atom103 H pos: ( 0.138003 0.090278 0.189105) dia sigma: 0.24
0.2356 -0.0000 -0.0000
-0.0000 0.2356 0.0000
-0.0000 0.0000 0.2356
Atom104 H pos: ( 0.861997 0.447391 0.542470) dia sigma: 0.24
0.2356 -0.0000 -0.0000
-0.0000 0.2356 0.0000
-0.0000 0.0000 0.2356
Atom105 H pos: ( 0.951085 0.117829 0.697882) dia sigma: 0.24
0.2359 -0.0000 -0.0000
-0.0000 0.2359 0.0000
-0.0000 0.0000 0.2359
Atom106 H pos: ( 0.048915 0.419841 0.033692) dia sigma: 0.24
0.2359 -0.0000 -0.0000
-0.0000 0.2359 0.0000
-0.0000 0.0000 0.2359
Atom107 H pos: ( 0.048087 0.150810 0.331116) dia sigma: 0.24
0.2364 -0.0000 -0.0000
-0.0000 0.2364 0.0000
-0.0000 0.0000 0.2364
Atom108 H pos: ( 0.951913 0.386859 0.400458) dia sigma: 0.24
0.2364 -0.0000 -0.0000
-0.0000 0.2364 0.0000
-0.0000 0.0000 0.2364
Atom109 H pos: ( 0.019451 0.110356 0.553131) dia sigma: 0.23
0.2339 -0.0000 -0.0000
-0.0000 0.2339 0.0000
-0.0000 0.0000 0.2339
Atom110 H pos: ( 0.980549 0.427314 0.178443) dia sigma: 0.23
0.2339 -0.0000 -0.0000
-0.0000 0.2339 0.0000
-0.0000 0.0000 0.2339
Atom111 H pos: ( 0.979615 0.158636 0.186204) dia sigma: 0.23
0.2335 -0.0000 -0.0000
-0.0000 0.2335 0.0000
-0.0000 0.0000 0.2335
Atom112 H pos: ( 0.020385 0.379034 0.545370) dia sigma: 0.23
0.2335 -0.0000 -0.0000
-0.0000 0.2335 0.0000
-0.0000 0.0000 0.2335
Atom113 H pos: ( 1.024213 -0.003245 0.591753) dia sigma: 0.23
0.2321 -0.0000 -0.0000
-0.0000 0.2321 0.0000
-0.0000 0.0000 0.2321
Atom114 H pos: ( -0.024213 0.540914 0.139821) dia sigma: 0.23
0.2321 -0.0000 -0.0000
-0.0000 0.2321 0.0000
-0.0000 0.0000 0.2321
Atom115 H pos: ( -0.026122 0.272006 0.225769) dia sigma: 0.23
0.2324 -0.0000 -0.0000
-0.0000 0.2324 0.0000
-0.0000 0.0000 0.2324
Atom116 H pos: ( 1.026122 0.265663 0.505805) dia sigma: 0.23
0.2324 -0.0000 -0.0000
-0.0000 0.2324 0.0000
-0.0000 0.0000 0.2324
Atom117 H pos: ( 0.941651 0.030396 0.508609) dia sigma: 0.23
0.2350 -0.0000 -0.0000
-0.0000 0.2350 0.0000
-0.0000 0.0000 0.2350
Atom118 H pos: ( 0.058349 0.507273 0.222966) dia sigma: 0.23
0.2350 -0.0000 -0.0000
-0.0000 0.2350 0.0000
-0.0000 0.0000 0.2350
Atom119 H pos: ( 0.056731 0.239729 0.142373) dia sigma: 0.23
0.2348 -0.0000 -0.0000
-0.0000 0.2348 0.0000
-0.0000 0.0000 0.2348
Atom120 H pos: ( 0.943269 0.297941 0.589201) dia sigma: 0.23
0.2348 -0.0000 -0.0000
-0.0000 0.2348 0.0000
-0.0000 0.0000 0.2348
Atom121 H pos: ( 0.921398 -0.058299 0.712700) dia sigma: 0.23
0.2332 -0.0000 -0.0000
-0.0000 0.2332 0.0000
-0.0000 0.0000 0.2332
Atom122 H pos: ( 0.078602 0.595968 0.018875) dia sigma: 0.23
0.2332 -0.0000 -0.0000
-0.0000 0.2332 0.0000
-0.0000 0.0000 0.2332
Atom123 H pos: ( 0.077848 0.327597 0.345565) dia sigma: 0.23
0.2334 -0.0000 -0.0000
-0.0000 0.2334 0.0000
-0.0000 0.0000 0.2334
Atom124 H pos: ( 0.922152 0.210072 0.386010) dia sigma: 0.23
0.2334 -0.0000 -0.0000
-0.0000 0.2334 0.0000
-0.0000 0.0000 0.2334
Atom125 H pos: ( 0.845994 0.018178 0.768186) dia sigma: 0.23
0.2264 -0.0000 -0.0000
-0.0000 0.2264 0.0000
-0.0000 0.0000 0.2264
Atom126 H pos: ( 0.154006 0.519492 -0.036612) dia sigma: 0.23
0.2264 -0.0000 -0.0000
-0.0000 0.2264 0.0000
-0.0000 0.0000 0.2264
Atom127 H pos: ( 0.152204 0.250742 0.402093) dia sigma: 0.23
0.2257 -0.0000 -0.0000
-0.0000 0.2257 0.0000
-0.0000 0.0000 0.2257
Atom128 H pos: ( 0.847796 0.286927 0.329481) dia sigma: 0.23
0.2257 -0.0000 -0.0000
-0.0000 0.2257 0.0000
-0.0000 0.0000 0.2257
Atom129 H pos: ( 0.812329 -0.032421 0.665308) dia sigma: 0.24
0.2357 -0.0000 -0.0000
-0.0000 0.2357 0.0000
-0.0000 0.0000 0.2357
Atom130 H pos: ( 0.187671 0.570091 0.066266) dia sigma: 0.24
0.2357 -0.0000 -0.0000
-0.0000 0.2357 0.0000
-0.0000 0.0000 0.2357
Atom131 H pos: ( 0.186921 0.300919 0.299333) dia sigma: 0.24
0.2358 -0.0000 -0.0000
-0.0000 0.2358 0.0000
-0.0000 0.0000 0.2358
Atom132 H pos: ( 0.813079 0.236751 0.432241) dia sigma: 0.24
0.2358 -0.0000 -0.0000
-0.0000 0.2358 0.0000
-0.0000 0.0000 0.2358
Paramagnetic contribution in ppm:
Atom 1 C pos: ( 0.702166 0.334168 0.055776) para sigma: -80.19
-91.1855 13.3017 -3.3556
15.7208 -79.6677 -32.5644
-5.0474 -34.5667 -69.7070
Atom 2 C pos: ( 0.297834 0.203502 0.675798) para sigma: -80.19
-91.1855 13.3017 -3.3556
15.7208 -79.6677 -32.5644
-5.0474 -34.5667 -69.7070
Atom 3 C pos: ( 0.297163 0.472864 0.419799) para sigma: -80.00
-91.3087 13.2728 3.1269
15.7221 -79.4471 32.3038
4.3402 34.4211 -69.2489
Atom 4 C pos: ( 0.702837 0.064806 0.311775) para sigma: -80.00
-91.3087 13.2728 3.1269
15.7221 -79.4471 32.3038
4.3402 34.4211 -69.2489
Atom 5 C pos: ( 0.651102 0.281839 -0.005712) para sigma: -74.34
-105.8484 9.3191 -5.9989
10.6184 -58.9601 -17.7687
-6.9047 -19.6012 -58.2151
Atom 6 C pos: ( 0.348898 0.255831 0.737287) para sigma: -74.34
-105.8484 9.3191 -5.9989
10.6184 -58.9601 -17.7687
-6.9047 -19.6012 -58.2151
Atom 7 C pos: ( 0.348102 -0.011985 0.358603) para sigma: -74.49
-106.1428 8.9927 5.5235
9.9939 -59.1963 17.8286
6.2499 19.4851 -58.1264
Atom 8 C pos: ( 0.651898 0.549654 0.372971) para sigma: -74.49
-106.1428 8.9927 5.5235
9.9939 -59.1963 17.8286
6.2499 19.4851 -58.1264
Atom 9 C pos: ( 0.693039 0.215545 0.672309) para sigma: -77.13
-87.4022 -5.3573 -15.8422
-3.8637 -67.1884 -27.2688
-15.4415 -32.2175 -76.7846
Atom 10 C pos: ( 0.306961 0.322125 0.059266) para sigma: -77.13
-87.4022 -5.3573 -15.8422
-3.8637 -67.1884 -27.2688
-15.4415 -32.2175 -76.7846
Atom 11 C pos: ( 0.306072 0.054212 0.305049) para sigma: -76.88
-87.2605 -5.6660 15.4473
-4.1328 -67.3242 27.1017
15.2771 32.1958 -76.0468
Atom 12 C pos: ( 0.693928 0.483458 0.426525) para sigma: -76.88
-87.2605 -5.6660 15.4473
-4.1328 -67.3242 27.1017
15.2771 32.1958 -76.0468
Atom 13 C pos: ( 0.787196 0.199793 0.678328) para sigma: -78.93
-93.1303 12.8038 0.9945
11.0999 -71.7381 -37.6975
2.2251 -34.1330 -71.9311
Atom 14 C pos: ( 0.212804 0.337877 0.053247) para sigma: -78.93
-93.1303 12.8038 0.9945
11.0999 -71.7381 -37.6975
2.2251 -34.1330 -71.9311
Atom 15 C pos: ( 0.211916 0.069850 0.310890) para sigma: -78.83
-93.0153 12.6612 -1.0111
11.1695 -71.8859 37.9603
-2.1830 33.8865 -71.6016
Atom 16 C pos: ( 0.788084 0.467820 0.420685) para sigma: -78.83
-93.0153 12.6612 -1.0111
11.1695 -71.8859 37.9603
-2.1830 33.8865 -71.6016
Atom 17 C pos: ( 0.836996 0.249505 0.743019) para sigma: -73.99
-106.0193 12.4270 -7.4066
7.3587 -56.8703 -19.4269
-5.4769 -20.9439 -59.0728
Atom 18 C pos: ( 0.163004 0.288165 -0.011445) para sigma: -73.99
-106.0193 12.4270 -7.4066
7.3587 -56.8703 -19.4269
-5.4769 -20.9439 -59.0728
Atom 19 C pos: ( 0.162263 0.557663 0.375616) para sigma: -74.01
-106.1827 12.5695 7.6107
7.4344 -56.7862 19.2921
5.6084 20.9238 -59.0628
Atom 20 C pos: ( 0.837737 -0.019994 0.355959) para sigma: -74.01
-106.1827 12.5695 7.6107
7.4344 -56.7862 19.2921
5.6084 20.9238 -59.0628
Atom 21 C pos: ( 0.795361 0.316192 0.064806) para sigma: -74.64
-84.7496 -3.5369 -15.6667
-8.2579 -68.9337 -29.3408
-11.8846 -26.9701 -70.2389
Atom 22 C pos: ( 0.204639 0.221478 0.666768) para sigma: -74.64
-84.7496 -3.5369 -15.6667
-8.2579 -68.9337 -29.3408
-11.8846 -26.9701 -70.2389
Atom 23 C pos: ( 0.203931 0.490902 0.428913) para sigma: -74.32
-84.4684 -3.1860 15.5229
-7.9933 -68.5147 29.3639
12.1783 27.2217 -69.9788
Atom 24 C pos: ( 0.796069 0.046768 0.302662) para sigma: -74.32
-84.4684 -3.1860 15.5229
-7.9933 -68.5147 29.3639
12.1783 27.2217 -69.9788
Atom 25 C pos: ( 0.657774 0.408811 0.112082) para sigma: -48.14
-48.5462 -5.7307 5.2209
-3.0702 -47.5624 -0.9625
1.6457 2.0360 -48.2976
Atom 26 C pos: ( 0.342226 0.128859 0.619492) para sigma: -48.14
-48.5462 -5.7307 5.2209
-3.0702 -47.5624 -0.9625
1.6457 2.0360 -48.2976
Atom 27 C pos: ( 0.342655 0.398685 0.476101) para sigma: -48.23
-48.5055 -5.6324 -5.2294
-2.9575 -47.7896 1.0087
-1.7599 -1.9254 -48.4036
Atom 28 C pos: ( 0.657345 0.138985 0.255473) para sigma: -48.23
-48.5055 -5.6324 -5.2294
-2.9575 -47.7896 1.0087
-1.7599 -1.9254 -48.4036
Atom 29 C pos: ( 0.615170 0.372969 0.200304) para sigma: -38.88
-40.1651 -2.1648 -3.0385
1.0926 -40.0694 -1.0181
-2.3972 2.4796 -36.4145
Atom 30 C pos: ( 0.384830 0.164700 0.531271) para sigma: -38.88
-40.1651 -2.1648 -3.0385
1.0926 -40.0694 -1.0181
-2.3972 2.4796 -36.4145
Atom 31 C pos: ( 0.383592 0.434776 0.565059) para sigma: -38.87
-40.3674 -2.1696 2.9422
0.9576 -40.0350 1.2042
2.2164 -2.3420 -36.2164
Atom 32 C pos: ( 0.616408 0.102894 0.166516) para sigma: -38.87
-40.3674 -2.1696 2.9422
0.9576 -40.0350 1.2042
2.2164 -2.3420 -36.2164
Atom 33 C pos: ( 0.586932 0.459280 0.055955) para sigma: -94.60
-94.6377 1.5511 4.6918
5.2169 -88.3935 29.9310
0.6522 28.8389 -100.7578
Atom 34 C pos: ( 0.413068 0.078389 0.675620) para sigma: -94.60
-94.6377 1.5511 4.6918
5.2169 -88.3935 29.9310
0.6522 28.8389 -100.7578
Atom 35 C pos: ( 0.414150 0.348011 0.420901) para sigma: -94.68
-95.2206 2.6566 -4.9562
6.1935 -88.0424 -29.4962
-1.2090 -28.6051 -100.7872
Atom 36 C pos: ( 0.585850 0.189658 0.310673) para sigma: -94.68
-95.2206 2.6566 -4.9562
6.1935 -88.0424 -29.4962
-1.2090 -28.6051 -100.7872
Atom 37 C pos: ( 0.833745 0.136823 0.611619) para sigma: -46.28
-47.2931 -3.9650 2.6596
-2.1561 -45.1337 0.2530
2.4353 3.6116 -46.4041
Atom 38 C pos: ( 0.166255 0.400847 0.119955) para sigma: -46.28
-47.2931 -3.9650 2.6596
-2.1561 -45.1337 0.2530
2.4353 3.6116 -46.4041
Atom 39 C pos: ( 0.165025 0.132682 0.244323) para sigma: -46.31
-47.4101 -3.8912 -2.6219
-2.0860 -45.0468 -0.1450
-2.4542 -3.5138 -46.4812
Atom 40 C pos: ( 0.834975 0.404988 0.487252) para sigma: -46.31
-47.4101 -3.8912 -2.6219
-2.0860 -45.0468 -0.1450
-2.4542 -3.5138 -46.4812
Atom 41 C pos: ( 0.911454 0.077125 0.648856) para sigma: -40.47
-42.1199 -0.4344 2.5526
-1.6860 -39.9321 0.9399
1.2655 1.8457 -39.3474
Atom 42 C pos: ( 0.088546 0.460545 0.082719) para sigma: -40.47
-42.1199 -0.4344 2.5526
-1.6860 -39.9321 0.9399
1.2655 1.8457 -39.3474
Atom 43 C pos: ( 0.087313 0.191991 0.282145) para sigma: -40.49
-42.1350 -0.4363 -2.4466
-1.6479 -39.9778 -0.9464
-1.1752 -1.8945 -39.3530
Atom 44 C pos: ( 0.912687 0.345679 0.449429) para sigma: -40.49
-42.1350 -0.4363 -2.4466
-1.6479 -39.9778 -0.9464
-1.1752 -1.8945 -39.3530
Atom 45 C pos: ( 0.977185 0.051282 0.571228) para sigma: -38.79
-38.2018 -3.7495 -2.4947
-3.9976 -40.4430 -1.6354
-5.2257 -0.3274 -37.7284
Atom 46 C pos: ( 0.022815 0.486387 0.160346) para sigma: -38.79
-38.2018 -3.7495 -2.4947
-3.9976 -40.4430 -1.6354
-5.2257 -0.3274 -37.7284
Atom 47 C pos: ( 0.021361 0.218163 0.204794) para sigma: -38.99
-38.2911 -3.7321 2.4353
-3.9636 -40.5605 1.7090
5.1490 0.4200 -38.1054
Atom 48 C pos: ( 0.978639 0.319507 0.526781) para sigma: -38.99
-38.2911 -3.7321 2.4353
-3.9636 -40.5605 1.7090
5.1490 0.4200 -38.1054
Atom 49 C pos: ( 0.871293 -0.004013 0.701351) para sigma: -39.79
-39.0001 2.2131 0.2285
1.6221 -38.6685 -4.0910
1.2734 -3.8041 -41.7011
Atom 50 C pos: ( 0.128707 0.541682 0.030223) para sigma: -39.79
-39.0001 2.2131 0.2285
1.6221 -38.6685 -4.0910
1.2734 -3.8041 -41.7011
Atom 51 C pos: ( 0.127584 0.272854 0.334929) para sigma: -39.70
-38.9326 2.2701 -0.3125
1.7075 -38.5740 4.1569
-1.2423 3.7694 -41.5885
Atom 52 C pos: ( 0.872416 0.264815 0.396645) para sigma: -39.70
-38.9326 2.2701 -0.3125
1.7075 -38.5740 4.1569
-1.2423 3.7694 -41.5885
Atom 53 O pos: ( 0.621180 0.507398 -0.013317) para sigma: -161.02
-226.0444 54.5993 -30.4682
24.2585 -124.2116 17.7656
13.1683 18.7425 -132.8175
Atom 54 O pos: ( 0.378820 0.030272 0.744891) para sigma: -161.02
-226.0444 54.5993 -30.4682
24.2585 -124.2116 17.7656
13.1683 18.7425 -132.8175
Atom 55 O pos: ( 0.380840 0.300908 0.350744) para sigma: -161.40
-226.3658 56.6300 25.9013
26.7431 -124.8824 -19.7643
-16.8394 -18.9505 -132.9537
Atom 56 O pos: ( 0.619160 0.236762 0.380830) para sigma: -161.40
-226.3658 56.6300 25.9013
26.7431 -124.8824 -19.7643
-16.8394 -18.9505 -132.9537
Atom 57 O pos: ( 0.504063 0.457000 0.075298) para sigma: -222.26
-293.1908 8.9227 39.2360
10.4110 -155.6138 109.6032
40.2631 103.6319 -217.9622
Atom 58 O pos: ( 0.495937 0.080669 0.656277) para sigma: -222.26
-293.1908 8.9227 39.2360
10.4110 -155.6138 109.6032
40.2631 103.6319 -217.9622
Atom 59 O pos: ( 0.496468 0.348441 0.442700) para sigma: -223.02
-289.5576 13.5292 -42.8565
15.1482 -157.5059 -109.1531
-41.9789 -102.0252 -221.9991
Atom 60 O pos: ( 0.503532 0.189229 0.288874) para sigma: -223.02
-289.5576 13.5292 -42.8565
15.1482 -157.5059 -109.1531
-41.9789 -102.0252 -221.9991
Atom 61 H pos: ( 0.570793 0.010661 -0.039526) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 62 H pos: ( 0.429207 0.527009 0.771100) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 63 H pos: ( 0.430809 0.258428 0.325202) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 64 H pos: ( 0.569191 0.279242 0.406372) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 65 H pos: ( 0.710779 0.459486 0.128133) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 66 H pos: ( 0.289221 0.078183 0.603441) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 67 H pos: ( 0.290827 0.346764 0.492171) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 68 H pos: ( 0.709173 0.190906 0.239404) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 69 H pos: ( 0.573664 0.425449 0.233464) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 70 H pos: ( 0.426336 0.112221 0.498110) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 71 H pos: ( 0.424618 0.382491 0.599190) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 72 H pos: ( 0.575382 0.155179 0.132385) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 73 H pos: ( 0.570488 0.315190 0.184883) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 74 H pos: ( 0.429512 0.222480 0.546691) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 75 H pos: ( 0.428150 -0.044459 0.551340) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 76 H pos: ( 0.571850 0.582129 0.180234) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 77 H pos: ( 0.668254 0.351966 0.248542) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 78 H pos: ( 0.331746 0.185704 0.483032) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 79 H pos: ( 0.329028 0.455073 0.611635) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 80 H pos: ( 0.670972 0.082597 0.119939) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 81 H pos: ( 0.577732 0.293130 -0.012571) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 82 H pos: ( 0.422268 0.244540 0.744145) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 83 H pos: ( 0.421604 -0.022744 0.352395) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 84 H pos: ( 0.578396 0.560413 0.379180) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 85 H pos: ( 0.652678 0.176342 0.623813) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 86 H pos: ( 0.347322 0.361327 0.107761) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 87 H pos: ( 0.346719 0.094232 0.257394) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 88 H pos: ( 0.653281 0.443437 0.474180) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 89 H pos: ( 0.909891 0.238141 0.750424) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 90 H pos: ( 0.090109 0.299529 -0.018850) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 91 H pos: ( 0.089365 0.569198 0.383274) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 92 H pos: ( 0.910635 -0.031529 0.348300) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 93 H pos: ( 0.835431 0.356423 0.113040) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 94 H pos: ( 0.164569 0.181246 0.618535) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 95 H pos: ( 0.163569 0.451032 0.477128) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 96 H pos: ( 0.836431 0.086637 0.254446) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 97 H pos: ( 0.782964 0.092360 0.579113) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 98 H pos: ( 0.217036 0.445310 0.152461) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom 99 H pos: ( 0.215359 0.177452 0.211479) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom100 H pos: ( 0.784641 0.360217 0.520095) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom101 H pos: ( 0.860376 0.179301 0.556254) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom102 H pos: ( 0.139624 0.358369 0.175321) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom103 H pos: ( 0.138003 0.090278 0.189105) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom104 H pos: ( 0.861997 0.447391 0.542470) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom105 H pos: ( 0.951085 0.117829 0.697882) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom106 H pos: ( 0.048915 0.419841 0.033692) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom107 H pos: ( 0.048087 0.150810 0.331116) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom108 H pos: ( 0.951913 0.386859 0.400458) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom109 H pos: ( 0.019451 0.110356 0.553131) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom110 H pos: ( 0.980549 0.427314 0.178443) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom111 H pos: ( 0.979615 0.158636 0.186204) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom112 H pos: ( 0.020385 0.379034 0.545370) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom113 H pos: ( 1.024213 -0.003245 0.591753) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom114 H pos: ( -0.024213 0.540914 0.139821) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom115 H pos: ( -0.026122 0.272006 0.225769) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom116 H pos: ( 1.026122 0.265663 0.505805) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom117 H pos: ( 0.941651 0.030396 0.508609) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom118 H pos: ( 0.058349 0.507273 0.222966) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom119 H pos: ( 0.056731 0.239729 0.142373) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom120 H pos: ( 0.943269 0.297941 0.589201) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom121 H pos: ( 0.921398 -0.058299 0.712700) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom122 H pos: ( 0.078602 0.595968 0.018875) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom123 H pos: ( 0.077848 0.327597 0.345565) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom124 H pos: ( 0.922152 0.210072 0.386010) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom125 H pos: ( 0.845994 0.018178 0.768186) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom126 H pos: ( 0.154006 0.519492 -0.036612) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom127 H pos: ( 0.152204 0.250742 0.402093) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom128 H pos: ( 0.847796 0.286927 0.329481) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom129 H pos: ( 0.812329 -0.032421 0.665308) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom130 H pos: ( 0.187671 0.570091 0.066266) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom131 H pos: ( 0.186921 0.300919 0.299333) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Atom132 H pos: ( 0.813079 0.236751 0.432241) para sigma: 0.00
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
0.0000 0.0000 0.0000
Total NMR chemical shifts in ppm: ---------------------------------------
(adopting the Simpson convention for anisotropy and asymmetry)-----------
Atom 1 C pos: ( 0.702166 0.334168 0.055776) Total sigma: 154.68
95.6267 39.1235 -16.2688
45.6199 165.6715 -100.3341
-21.3569 -108.3456 202.7526
C 1 anisotropy: 216.17 eta: -0.2840
C 1 sigma_11= 103.0939 axis=( 0.761900 0.370231 0.531448)
C 1 sigma_22= 62.1589 axis=( 0.615219 -0.670233 -0.415082)
C 1 sigma_33= 298.7979 axis=( -0.202517 -0.643208 0.738424)
Atom 2 C pos: ( 0.297834 0.203502 0.675798) Total sigma: 154.68
95.6267 39.1235 -16.2688
45.6199 165.6715 -100.3341
-21.3569 -108.3456 202.7526
C 2 anisotropy: 216.17 eta: -0.2840
C 2 sigma_11= 103.0939 axis=( 0.761900 0.370231 0.531448)
C 2 sigma_22= 62.1589 axis=( 0.615219 -0.670233 -0.415082)
C 2 sigma_33= 298.7979 axis=( -0.202517 -0.643208 0.738424)
Atom 3 C pos: ( 0.297163 0.472864 0.419799) Total sigma: 155.11
95.2156 39.0348 15.4560
45.5222 166.0586 99.6009
19.2085 107.7438 204.0451
C 3 anisotropy: 215.17 eta: -0.2971
C 3 sigma_11= 104.6936 axis=( -0.750294 -0.387720 0.535474)
C 3 sigma_22= 62.0730 axis=( -0.631164 0.661092 -0.405696)
C 3 sigma_33= 298.5528 axis=( 0.196701 0.642363 0.740729)
Atom 4 C pos: ( 0.702837 0.064806 0.311775) Total sigma: 155.11
95.2156 39.0348 15.4560
45.5222 166.0586 99.6009
19.2085 107.7438 204.0451
C 4 anisotropy: 215.17 eta: -0.2971
C 4 sigma_11= 104.6936 axis=( -0.750294 -0.387720 0.535474)
C 4 sigma_22= 62.0730 axis=( -0.631164 0.661092 -0.405696)
C 4 sigma_33= 298.5528 axis=( 0.196701 0.642363 0.740729)
Atom 5 C pos: ( 0.651102 0.281839 -0.005712) Total sigma: 172.67
53.4635 28.3586 -20.4016
33.1726 227.2354 -58.6466
-23.6324 -65.5195 237.3032
C 5 anisotropy: 191.19 eta: -0.9651
C 5 sigma_11= 170.4444 axis=( 0.059948 0.721556 0.689756)
C 5 sigma_22= 47.4286 axis=( 0.987053 -0.145834 0.066771)
C 5 sigma_33= 300.1291 axis=( -0.148769 -0.676823 0.720956)
Atom 6 C pos: ( 0.348898 0.255831 0.737287) Total sigma: 172.67
53.4635 28.3586 -20.4016
33.1726 227.2354 -58.6466
-23.6324 -65.5195 237.3032
C 6 anisotropy: 191.19 eta: -0.9651
C 6 sigma_11= 170.4444 axis=( 0.059948 0.721556 0.689756)
C 6 sigma_22= 47.4286 axis=( 0.987053 -0.145834 0.066771)
C 6 sigma_33= 300.1291 axis=( -0.148769 -0.676823 0.720956)
Atom 7 C pos: ( 0.348102 -0.011985 0.358603) Total sigma: 172.18
52.7132 27.1093 18.6569
31.1419 226.3806 58.8399
21.6081 65.0510 237.4600
C 7 anisotropy: 190.16 eta: -0.9690
C 7 sigma_11= 170.2193 axis=( 0.062060 0.724727 -0.686236)
C 7 sigma_22= 47.3750 axis=( 0.988337 -0.140421 -0.058917)
C 7 sigma_33= 298.9596 axis=( 0.139061 0.674576 0.724989)
Atom 8 C pos: ( 0.651898 0.549654 0.372971) Total sigma: 172.18
52.7132 27.1093 18.6569
31.1419 226.3806 58.8399
21.6081 65.0510 237.4600
C 8 anisotropy: 190.16 eta: -0.9690
C 8 sigma_11= 170.2193 axis=( 0.062060 0.724727 -0.686236)
C 8 sigma_22= 47.3750 axis=( 0.988337 -0.140421 -0.058917)
C 8 sigma_33= 298.9596 axis=( 0.139061 0.674576 0.724989)
Atom 9 C pos: ( 0.693039 0.215545 0.672309) Total sigma: 163.77
108.7720 -15.4047 -50.3094
-10.7620 201.1012 -87.0780
-50.0902 -103.8026 181.4327
C 9 anisotropy: 190.18 eta: -0.7243
C 9 sigma_11= 146.2922 axis=( 0.736304 -0.538257 -0.410043)
C 9 sigma_22= 54.4552 axis=( 0.662328 0.449291 0.599549)
C 9 sigma_33= 290.5584 axis=( -0.138483 -0.713034 0.687317)
Atom 10 C pos: ( 0.306961 0.322125 0.059266) Total sigma: 163.77
108.7720 -15.4047 -50.3094
-10.7620 201.1012 -87.0780
-50.0902 -103.8026 181.4327
C 10 anisotropy: 190.18 eta: -0.7243
C 10 sigma_11= 146.2922 axis=( 0.736304 -0.538257 -0.410043)
C 10 sigma_22= 54.4552 axis=( 0.662328 0.449291 0.599549)
C 10 sigma_33= 290.5584 axis=( -0.138483 -0.713034 0.687317)
Atom 11 C pos: ( 0.306072 0.054212 0.305049) Total sigma: 164.45
108.9448 -16.5050 49.0012
-11.5829 200.6875 86.3610
49.6978 103.7677 183.7232
C 11 anisotropy: 189.41 eta: -0.7247
C 11 sigma_11= 147.0668 axis=( 0.733445 -0.539962 0.412916)
C 11 sigma_22= 55.5608 axis=( 0.666613 0.452513 -0.592334)
C 11 sigma_33= 290.7278 axis=( 0.132988 0.709699 0.691839)
Atom 12 C pos: ( 0.693928 0.483458 0.426525) Total sigma: 164.45
108.9448 -16.5050 49.0012
-11.5829 200.6875 86.3610
49.6978 103.7677 183.7232
C 12 anisotropy: 189.41 eta: -0.7247
C 12 sigma_11= 147.0668 axis=( 0.733445 -0.539962 0.412916)
C 12 sigma_22= 55.5608 axis=( 0.666613 0.452513 -0.592334)
C 12 sigma_33= 290.7278 axis=( 0.132988 0.709699 0.691839)
Atom 13 C pos: ( 0.787196 0.199793 0.678328) Total sigma: 157.58
88.9647 36.5624 -2.7916
31.8994 187.7600 -117.3054
0.4116 -106.1675 196.0145
C 13 anisotropy: 223.41 eta: -0.3205
C 13 sigma_11= 106.9786 axis=( 0.745427 0.410535 0.525167)
C 13 sigma_22= 59.2442 axis=( 0.656820 -0.586739 -0.473630)
C 13 sigma_33= 306.5165 axis=( -0.113694 -0.697996 0.707018)
Atom 14 C pos: ( 0.212804 0.337877 0.053247) Total sigma: 157.58
88.9647 36.5624 -2.7916
31.8994 187.7600 -117.3054
0.4116 -106.1675 196.0145
C 14 anisotropy: 223.41 eta: -0.3205
C 14 sigma_11= 106.9786 axis=( 0.745427 0.410535 0.525167)
C 14 sigma_22= 59.2442 axis=( 0.656820 -0.586739 -0.473630)
C 14 sigma_33= 306.5165 axis=( -0.113694 -0.697996 0.707018)
Atom 15 C pos: ( 0.211916 0.069850 0.310890) Total sigma: 157.83
89.3253 36.2226 2.8478
32.0791 187.2136 118.2507
-0.3139 105.6737 196.9595
C 15 anisotropy: 223.68 eta: -0.3201
C 15 sigma_11= 107.1405 axis=( -0.748484 -0.409797 0.521382)
C 15 sigma_22= 59.4057 axis=( -0.653404 0.590043 -0.474249)
C 15 sigma_33= 306.9523 axis=( 0.113292 0.695640 0.709401)
Atom 16 C pos: ( 0.788084 0.467820 0.420685) Total sigma: 157.83
89.3253 36.2226 2.8478
32.0791 187.2136 118.2507
-0.3139 105.6737 196.9595
C 16 anisotropy: 223.68 eta: -0.3201
C 16 sigma_11= 107.1405 axis=( -0.748484 -0.409797 0.521382)
C 16 sigma_22= 59.4057 axis=( -0.653404 0.590043 -0.474249)
C 16 sigma_33= 306.9523 axis=( 0.113292 0.695640 0.709401)
Atom 17 C pos: ( 0.836996 0.249505 0.743019) Total sigma: 174.00
52.7204 39.0221 -26.1237
22.6883 233.4945 -64.2043
-19.6071 -69.0101 235.7940
C 17 anisotropy: 199.39 eta: -0.9143
C 17 sigma_11= 168.3098 axis=( 0.047226 0.702876 0.709743)
C 17 sigma_22= 46.7707 axis=( 0.987898 -0.137958 0.070889)
C 17 sigma_33= 306.9284 axis=( -0.147741 -0.697806 0.700885)
Atom 18 C pos: ( 0.163004 0.288165 -0.011445) Total sigma: 174.00
52.7204 39.0221 -26.1237
22.6883 233.4945 -64.2043
-19.6071 -69.0101 235.7940
C 18 anisotropy: 199.39 eta: -0.9143
C 18 sigma_11= 168.3098 axis=( 0.047226 0.702876 0.709743)
C 18 sigma_22= 46.7707 axis=( 0.987898 -0.137958 0.070889)
C 18 sigma_33= 306.9284 axis=( -0.147741 -0.697806 0.700885)
Atom 19 C pos: ( 0.162263 0.557663 0.375616) Total sigma: 173.83
52.0066 39.5847 27.0105
22.8455 233.7685 63.9151
20.0977 68.9323 235.7281
C 19 anisotropy: 199.83 eta: -0.9210
C 19 sigma_11= 168.5718 axis=( 0.044555 0.702411 -0.710375)
C 19 sigma_22= 45.8786 axis=( 0.987666 -0.137812 -0.074320)
C 19 sigma_33= 307.0528 axis=( 0.150102 0.698302 0.699888)
Atom 20 C pos: ( 0.837737 -0.019994 0.355959) Total sigma: 173.83
52.0066 39.5847 27.0105
22.8455 233.7685 63.9151
20.0977 68.9323 235.7281
C 20 anisotropy: 199.83 eta: -0.9210
C 20 sigma_11= 168.5718 axis=( 0.044555 0.702411 -0.710375)
C 20 sigma_22= 45.8786 axis=( 0.987666 -0.137812 -0.074320)
C 20 sigma_33= 307.0528 axis=( 0.150102 0.698302 0.699888)
Atom 21 C pos: ( 0.795361 0.316192 0.064806) Total sigma: 171.92
117.2652 -8.3347 -50.1465
-24.7288 196.7503 -93.9746
-37.8923 -87.4126 201.7470
C 21 anisotropy: 180.72 eta: -0.7035
C 21 sigma_11= 154.0608 axis=( -0.726534 0.561145 0.396565)
C 21 sigma_22= 69.2992 axis=( -0.676532 -0.483200 -0.555718)
C 21 sigma_33= 292.4025 axis=( -0.120219 -0.672037 0.730694)
Atom 22 C pos: ( 0.204639 0.221478 0.666768) Total sigma: 171.92
117.2652 -8.3347 -50.1465
-24.7288 196.7503 -93.9746
-37.8923 -87.4126 201.7470
C 22 anisotropy: 180.72 eta: -0.7035
C 22 sigma_11= 154.0608 axis=( -0.726534 0.561145 0.396565)
C 22 sigma_22= 69.2992 axis=( -0.676532 -0.483200 -0.555718)
C 22 sigma_33= 292.4025 axis=( -0.120219 -0.672037 0.730694)
Atom 23 C pos: ( 0.203931 0.490902 0.428913) Total sigma: 172.80
118.3268 -7.1137 49.7327
-23.9359 197.8269 94.3441
38.7441 88.3188 202.2459
C 23 anisotropy: 181.80 eta: -0.6908
C 23 sigma_11= 154.0611 axis=( 0.729351 -0.560352 0.392497)
C 23 sigma_22= 70.3369 axis=( 0.672763 0.483258 -0.560224)
C 23 sigma_33= 294.0017 axis=( 0.124245 0.672657 0.729449)
Atom 24 C pos: ( 0.796069 0.046768 0.302662) Total sigma: 172.80
118.3268 -7.1137 49.7327
-23.9359 197.8269 94.3441
38.7441 88.3188 202.2459
C 24 anisotropy: 181.80 eta: -0.6908
C 24 sigma_11= 154.0611 axis=( 0.729351 -0.560352 0.392497)
C 24 sigma_22= 70.3369 axis=( 0.672763 0.483258 -0.560224)
C 24 sigma_33= 294.0017 axis=( 0.124245 0.672657 0.729449)
Atom 25 C pos: ( 0.657774 0.408811 0.112082) Total sigma: 253.22
231.3122 -20.3218 15.1749
-9.9951 258.8756 -2.6903
3.5931 5.3573 269.4605
C 25 anisotropy: -45.60 eta: -0.2496
C 25 sigma_11= 264.6212 axis=( 0.305374 -0.886402 -0.347906)
C 25 sigma_22= 272.2098 axis=( -0.305060 0.255035 -0.917549)
C 25 sigma_33= 222.8173 axis=( -0.902045 -0.386327 0.192525)
Atom 26 C pos: ( 0.342226 0.128859 0.619492) Total sigma: 253.22
231.3122 -20.3218 15.1749
-9.9951 258.8756 -2.6903
3.5931 5.3573 269.4605
C 26 anisotropy: -45.60 eta: -0.2496
C 26 sigma_11= 264.6212 axis=( 0.305374 -0.886402 -0.347906)
C 26 sigma_22= 272.2098 axis=( -0.305060 0.255035 -0.917549)
C 26 sigma_33= 222.8173 axis=( -0.902045 -0.386327 0.192525)
Atom 27 C pos: ( 0.342655 0.398685 0.476101) Total sigma: 252.86
231.4320 -20.0692 -15.3698
-9.7555 258.0266 2.9973
-3.8923 -5.0629 269.1192
C 27 anisotropy: -44.93 eta: -0.2861
C 27 sigma_11= 263.5516 axis=( 0.302277 -0.882993 0.359100)
C 27 sigma_22= 272.1213 axis=( 0.312724 -0.264010 -0.912416)
C 27 sigma_33= 222.9049 axis=( -0.900462 -0.388102 -0.196329)
Atom 28 C pos: ( 0.657345 0.138985 0.255473) Total sigma: 252.86
231.4320 -20.0692 -15.3698
-9.7555 258.0266 2.9973
-3.8923 -5.0629 269.1192
C 28 anisotropy: -44.93 eta: -0.2861
C 28 sigma_11= 263.5516 axis=( 0.302277 -0.882993 0.359100)
C 28 sigma_22= 272.1213 axis=( 0.312724 -0.264010 -0.912416)
C 28 sigma_33= 222.9049 axis=( -0.900462 -0.388102 -0.196329)
Atom 29 C pos: ( 0.615170 0.372969 0.200304) Total sigma: 287.23
260.9505 -7.1762 -11.3395
6.1226 287.7586 -5.3168
-10.2178 7.6304 312.9786
C 29 anisotropy: -42.64 eta: -0.9665
C 29 sigma_11= 287.7057 axis=( -0.001066 0.998933 -0.046177)
C 29 sigma_22= 315.1790 axis=( -0.195173 0.045082 0.979732)
C 29 sigma_33= 258.8029 axis=( -0.980768 -0.010057 -0.194916)
Atom 30 C pos: ( 0.384830 0.164700 0.531271) Total sigma: 287.23
260.9505 -7.1762 -11.3395
6.1226 287.7586 -5.3168
-10.2178 7.6304 312.9786
C 30 anisotropy: -42.64 eta: -0.9665
C 30 sigma_11= 287.7057 axis=( -0.001066 0.998933 -0.046177)
C 30 sigma_22= 315.1790 axis=( -0.195173 0.045082 0.979732)
C 30 sigma_33= 258.8029 axis=( -0.980768 -0.010057 -0.194916)
Atom 31 C pos: ( 0.383592 0.434776 0.565059) Total sigma: 287.29
260.2073 -7.1951 10.8667
5.5985 287.8607 5.9208
9.5897 -7.3276 313.8130
C 31 anisotropy: -43.48 eta: -0.9616
C 31 sigma_11= 287.8502 axis=( -0.016445 0.999302 0.033552)
C 31 sigma_22= 315.7234 axis=( 0.181525 -0.030015 0.982928)
C 31 sigma_33= 258.3074 axis=( -0.983249 -0.022255 0.180905)
Atom 32 C pos: ( 0.616408 0.102894 0.166516) Total sigma: 287.29
260.2073 -7.1951 10.8667
5.5985 287.8607 5.9208
9.5897 -7.3276 313.8130
C 32 anisotropy: -43.48 eta: -0.9616
C 32 sigma_11= 287.8502 axis=( -0.016445 0.999302 0.033552)
C 32 sigma_22= 315.7234 axis=( 0.181525 -0.030015 0.982928)
C 32 sigma_33= 258.3074 axis=( -0.983249 -0.022255 0.180905)
Atom 33 C pos: ( 0.586932 0.459280 0.055955) Total sigma: 105.81
85.2311 2.7408 14.2837
13.3793 129.4084 84.7968
3.1898 78.2526 102.7965
C 33 anisotropy: 141.16 eta: -0.5377
C 33 sigma_11= 84.0575 axis=( 0.994348 -0.096275 -0.044752)
C 33 sigma_22= 33.4585 axis=( 0.028197 0.645863 -0.762932)
C 33 sigma_33= 199.9200 axis=( 0.102354 0.757358 0.644928)
Atom 34 C pos: ( 0.413068 0.078389 0.675620) Total sigma: 105.81
85.2311 2.7408 14.2837
13.3793 129.4084 84.7968
3.1898 78.2526 102.7965
C 34 anisotropy: 141.16 eta: -0.5377
C 34 sigma_11= 84.0575 axis=( 0.994348 -0.096275 -0.044752)
C 34 sigma_22= 33.4585 axis=( 0.028197 0.645863 -0.762932)
C 34 sigma_33= 199.9200 axis=( 0.102354 0.757358 0.644928)
Atom 35 C pos: ( 0.414150 0.348011 0.420901) Total sigma: 105.39
83.0057 5.4222 -14.8763
15.7042 130.1223 -83.2240
-4.9550 -77.5855 103.0441
C 35 anisotropy: 141.78 eta: -0.4887
C 35 sigma_11= 81.2271 axis=( 0.992298 -0.104191 0.067003)
C 35 sigma_22= 35.0345 axis=( 0.016065 0.644564 0.764382)
C 35 sigma_33= 199.9106 axis=( -0.122829 -0.757418 0.641273)
Atom 36 C pos: ( 0.585850 0.189658 0.310673) Total sigma: 105.39
83.0057 5.4222 -14.8763
15.7042 130.1223 -83.2240
-4.9550 -77.5855 103.0441
C 36 anisotropy: 141.78 eta: -0.4887
C 36 sigma_11= 81.2271 axis=( 0.992298 -0.104191 0.067003)
C 36 sigma_22= 35.0345 axis=( 0.016065 0.644564 0.764382)
C 36 sigma_33= 199.9106 axis=( -0.122829 -0.757418 0.641273)
Atom 37 C pos: ( 0.833745 0.136823 0.611619) Total sigma: 259.38
237.3824 -17.9724 8.7318
-11.2080 267.8382 2.7078
7.5875 13.4107 272.9196
C 37 anisotropy: -45.64 eta: -0.2891
C 37 sigma_11= 270.1952 axis=( -0.443490 0.655608 -0.611142)
C 37 sigma_22= 278.9936 axis=( -0.079850 0.650253 0.755510)
C 37 sigma_33= 228.9513 axis=( -0.892715 -0.383861 0.236030)
Atom 38 C pos: ( 0.166255 0.400847 0.119955) Total sigma: 259.38
237.3824 -17.9724 8.7318
-11.2080 267.8382 2.7078
7.5875 13.4107 272.9196
C 38 anisotropy: -45.64 eta: -0.2891
C 38 sigma_11= 270.1952 axis=( -0.443490 0.655608 -0.611142)
C 38 sigma_22= 278.9936 axis=( -0.079850 0.650253 0.755510)
C 38 sigma_33= 228.9513 axis=( -0.892715 -0.383861 0.236030)
Atom 39 C pos: ( 0.165025 0.132682 0.244323) Total sigma: 259.28
236.9737 -17.5775 -8.5398
-10.9067 267.9864 -2.3437
-7.6756 -12.9076 272.8892
C 39 anisotropy: -45.46 eta: -0.2736
C 39 sigma_11= 270.2901 axis=( -0.432707 0.666847 0.606695)
C 39 sigma_22= 278.5818 axis=( -0.072552 0.645018 -0.760715)
C 39 sigma_33= 228.9774 axis=( 0.898611 0.373184 0.230722)
Atom 40 C pos: ( 0.834975 0.404988 0.487252) Total sigma: 259.28
236.9737 -17.5775 -8.5398
-10.9067 267.9864 -2.3437
-7.6756 -12.9076 272.8892
C 40 anisotropy: -45.46 eta: -0.2736
C 40 sigma_11= 270.2901 axis=( -0.432707 0.666847 0.606695)
C 40 sigma_22= 278.5818 axis=( -0.072552 0.645018 -0.760715)
C 40 sigma_33= 228.9774 axis=( 0.898611 0.373184 0.230722)
Atom 41 C pos: ( 0.911454 0.077125 0.648856) Total sigma: 276.96
251.4450 -2.3739 5.0348
-6.9711 284.6864 3.3298
0.7999 3.4826 294.7552
C 41 anisotropy: -39.63 eta: -0.4297
C 41 sigma_11= 284.4948 axis=( 0.158127 -0.949696 0.270321)
C 41 sigma_22= 295.8471 axis=( -0.033720 -0.278799 -0.959757)
C 41 sigma_33= 250.5446 axis=( -0.986843 -0.142648 0.076110)
Atom 42 C pos: ( 0.088546 0.460545 0.082719) Total sigma: 276.96
251.4450 -2.3739 5.0348
-6.9711 284.6864 3.3298
0.7999 3.4826 294.7552
C 42 anisotropy: -39.63 eta: -0.4297
C 42 sigma_11= 284.4948 axis=( 0.158127 -0.949696 0.270321)
C 42 sigma_22= 295.8471 axis=( -0.033720 -0.278799 -0.959757)
C 42 sigma_33= 250.5446 axis=( -0.986843 -0.142648 0.076110)
Atom 43 C pos: ( 0.087313 0.191991 0.282145) Total sigma: 276.96
251.4585 -2.2454 -4.5628
-6.8127 284.5871 -3.2704
-0.5233 -3.4911 294.8381
C 43 anisotropy: -39.47 eta: -0.4383
C 43 sigma_11= 284.3511 axis=( -0.151785 0.950896 0.269736)
C 43 sigma_22= 295.8830 axis=( -0.026772 -0.276753 0.960568)
C 43 sigma_33= 250.6497 axis=( 0.988051 0.138579 0.067465)
Atom 44 C pos: ( 0.912687 0.345679 0.449429) Total sigma: 276.96
251.4585 -2.2454 -4.5628
-6.8127 284.5871 -3.2704
-0.5233 -3.4911 294.8381
C 44 anisotropy: -39.47 eta: -0.4383
C 44 sigma_11= 284.3511 axis=( -0.151785 0.950896 0.269736)
C 44 sigma_22= 295.8830 axis=( -0.026772 -0.276753 0.960568)
C 44 sigma_33= 250.6497 axis=( 0.988051 0.138579 0.067465)
Atom 45 C pos: ( 0.977185 0.051282 0.571228) Total sigma: 285.60
267.8342 -12.8474 -11.6774
-14.5520 283.9468 -2.9647
-21.0809 -0.4635 305.0123
C 45 anisotropy: -45.42 eta: -0.7195
C 45 sigma_11= 289.8447 axis=( 0.350432 -0.894588 0.277327)
C 45 sigma_22= 311.6339 axis=( 0.383411 -0.133132 -0.913932)
C 45 sigma_33= 255.3146 axis=( -0.854513 -0.426601 -0.296341)
Atom 46 C pos: ( 0.022815 0.486387 0.160346) Total sigma: 285.60
267.8342 -12.8474 -11.6774
-14.5520 283.9468 -2.9647
-21.0809 -0.4635 305.0123
C 46 anisotropy: -45.42 eta: -0.7195
C 46 sigma_11= 289.8447 axis=( 0.350432 -0.894588 0.277327)
C 46 sigma_22= 311.6339 axis=( 0.383411 -0.133132 -0.913932)
C 46 sigma_33= 255.3146 axis=( -0.854513 -0.426601 -0.296341)
Atom 47 C pos: ( 0.021361 0.218163 0.204794) Total sigma: 284.99
267.6175 -12.8312 11.5117
-14.4966 283.5722 3.3324
20.7494 0.8828 303.7787
C 47 anisotropy: -44.94 eta: -0.6893
C 47 sigma_11= 289.6439 axis=( 0.355368 -0.894212 -0.272211)
C 47 sigma_22= 310.2938 axis=( 0.385570 -0.125055 0.914164)
C 47 sigma_33= 255.0306 axis=( 0.851498 0.429822 -0.300341)
Atom 48 C pos: ( 0.978639 0.319507 0.526781) Total sigma: 284.99
267.6175 -12.8312 11.5117
-14.4966 283.5722 3.3324
20.7494 0.8828 303.7787
C 48 anisotropy: -44.94 eta: -0.6893
C 48 sigma_11= 289.6439 axis=( 0.355368 -0.894212 -0.272211)
C 48 sigma_22= 310.2938 axis=( 0.385570 -0.125055 0.914164)
C 48 sigma_33= 255.0306 axis=( 0.851498 0.429822 -0.300341)
Atom 49 C pos: ( 0.871293 -0.004013 0.701351) Total sigma: 283.10
263.3419 9.7672 -0.8872
7.2988 294.5928 -14.5970
2.3584 -17.7874 291.3790
C 49 anisotropy: 40.35 eta: -0.6987
C 49 sigma_11= 279.0518 axis=( 0.348382 0.577763 0.738119)
C 49 sigma_22= 260.2568 axis=( 0.928692 -0.319547 -0.188204)
C 49 sigma_33= 310.0052 axis=( -0.127127 -0.751052 0.647888)
Atom 50 C pos: ( 0.128707 0.541682 0.030223) Total sigma: 283.10
263.3419 9.7672 -0.8872
7.2988 294.5928 -14.5970
2.3584 -17.7874 291.3790
C 50 anisotropy: 40.35 eta: -0.6987
C 50 sigma_11= 279.0518 axis=( 0.348382 0.577763 0.738119)
C 50 sigma_22= 260.2568 axis=( 0.928692 -0.319547 -0.188204)
C 50 sigma_33= 310.0052 axis=( -0.127127 -0.751052 0.647888)
Atom 51 C pos: ( 0.127584 0.272854 0.334929) Total sigma: 283.41
263.5906 10.0156 0.6412
7.5635 294.8650 14.8679
-2.3433 17.8145 291.7847
C 51 anisotropy: 40.64 eta: -0.7061
C 51 sigma_11= 279.4316 axis=( 0.358439 0.574771 -0.735636)
C 51 sigma_22= 260.3005 axis=( 0.924633 -0.327246 0.194843)
C 51 sigma_33= 310.5082 axis=( 0.128744 0.750033 0.648750)
Atom 52 C pos: ( 0.872416 0.264815 0.396645) Total sigma: 283.41
263.5906 10.0156 0.6412
7.5635 294.8650 14.8679
-2.3433 17.8145 291.7847
C 52 anisotropy: 40.64 eta: -0.7061
C 52 sigma_11= 279.4316 axis=( 0.358439 0.574771 -0.735636)
C 52 sigma_22= 260.3005 axis=( 0.924633 -0.327246 0.194843)
C 52 sigma_33= 310.5082 axis=( 0.128744 0.750033 0.648750)
Atom 53 O pos: ( 0.621180 0.507398 -0.013317) Total sigma: 183.77
20.3719 118.9458 -65.8852
52.2006 271.5028 39.8804
29.6641 38.6297 259.4365
O 53 anisotropy: -289.39 eta: -0.3790
O 53 sigma_11= 243.6782 axis=( 0.244214 0.456183 -0.855720)
O 53 sigma_22= 316.7910 axis=( 0.210557 0.836441 0.505997)
O 53 sigma_33= -9.1581 axis=( 0.946586 -0.303749 0.108218)
Atom 54 O pos: ( 0.378820 0.030272 0.744891) Total sigma: 183.77
20.3719 118.9458 -65.8852
52.2006 271.5028 39.8804
29.6641 38.6297 259.4365
O 54 anisotropy: -289.39 eta: -0.3790
O 54 sigma_11= 243.6782 axis=( 0.244214 0.456183 -0.855720)
O 54 sigma_22= 316.7910 axis=( 0.210557 0.836441 0.505997)
O 54 sigma_33= -9.1581 axis=( 0.946586 -0.303749 0.108218)
Atom 55 O pos: ( 0.380840 0.300908 0.350744) Total sigma: 183.62
19.8537 123.3114 55.7108
57.4665 270.6774 -44.5814
-37.2936 -39.1210 260.3370
O 55 anisotropy: -292.05 eta: -0.4257
O 55 sigma_11= 239.5256 axis=( 0.230451 0.473455 0.850137)
O 55 sigma_22= 322.4183 axis=( -0.229862 -0.822441 0.520341)
O 55 sigma_33= -11.0758 axis=( 0.945545 -0.315327 -0.080703)
Atom 56 O pos: ( 0.619160 0.236762 0.380830) Total sigma: 183.62
19.8537 123.3114 55.7108
57.4665 270.6774 -44.5814
-37.2936 -39.1210 260.3370
O 56 anisotropy: -292.05 eta: -0.4257
O 56 sigma_11= 239.5256 axis=( 0.230451 0.473455 0.850137)
O 56 sigma_22= 322.4183 axis=( -0.229862 -0.822441 0.520341)
O 56 sigma_33= -11.0758 axis=( 0.945545 -0.315327 -0.080703)
Atom 57 O pos: ( 0.504063 0.457000 0.075298) Total sigma: 44.45
-131.4573 19.5471 89.6753
23.0929 198.2570 247.5624
90.8199 232.4678 66.5638
O 57 anisotropy: 520.20 eta: -0.3436
O 57 sigma_11= -69.3713 axis=( 0.621915 -0.549710 0.557710)
O 57 sigma_22= -188.5182 axis=( -0.770900 -0.304634 0.559384)
O 57 sigma_33= 391.2531 axis=( 0.137601 0.777828 0.613228)
Atom 58 O pos: ( 0.495937 0.080669 0.656277) Total sigma: 44.45
-131.4573 19.5471 89.6753
23.0929 198.2570 247.5624
90.8199 232.4678 66.5638
O 58 anisotropy: 520.20 eta: -0.3436
O 58 sigma_11= -69.3713 axis=( 0.621915 -0.549710 0.557710)
O 58 sigma_22= -188.5182 axis=( -0.770900 -0.304634 0.559384)
O 58 sigma_33= 391.2531 axis=( 0.137601 0.777828 0.613228)
Atom 59 O pos: ( 0.496468 0.348441 0.442700) Total sigma: 42.41
-123.6064 29.7431 -97.1423
33.7206 193.5162 -246.8839
-93.9665 -229.2044 57.3153
O 59 anisotropy: 516.35 eta: -0.3307
O 59 sigma_11= -72.7869 axis=( 0.648840 -0.548630 -0.527268)
O 59 sigma_22= -186.6270 axis=( 0.743422 0.309287 0.593014)
O 59 sigma_33= 386.6389 axis=( 0.162268 0.776754 -0.608542)
Atom 60 O pos: ( 0.503532 0.189229 0.288874) Total sigma: 42.41
-123.6064 29.7431 -97.1423
33.7206 193.5162 -246.8839
-93.9665 -229.2044 57.3153
O 60 anisotropy: 516.35 eta: -0.3307
O 60 sigma_11= -72.7869 axis=( 0.648840 -0.548630 -0.527268)
O 60 sigma_22= -186.6270 axis=( 0.743422 0.309287 0.593014)
O 60 sigma_33= 386.6389 axis=( 0.162268 0.776754 -0.608542)
Atom 61 H pos: ( 0.570793 0.010661 -0.039526) Total sigma: 148.88
131.4725 -6.9132 6.7704
-10.8997 154.4274 -6.5640
4.9422 -8.8257 160.7332
H 61 anisotropy: -31.15 eta: -0.8957
H 61 sigma_11= 149.9605 axis=( -0.165180 0.757878 0.631139)
H 61 sigma_22= 168.5625 axis=( 0.261499 -0.583372 0.768957)
H 61 sigma_33= 128.1101 axis=( 0.950965 0.292058 -0.101823)
Atom 62 H pos: ( 0.429207 0.527009 0.771100) Total sigma: 148.88
131.4725 -6.9132 6.7704
-10.8997 154.4274 -6.5640
4.9422 -8.8257 160.7332
H 62 anisotropy: -31.15 eta: -0.8957
H 62 sigma_11= 149.9605 axis=( -0.165180 0.757878 0.631139)
H 62 sigma_22= 168.5625 axis=( 0.261499 -0.583372 0.768957)
H 62 sigma_33= 128.1101 axis=( 0.950965 0.292058 -0.101823)
Atom 63 H pos: ( 0.430809 0.258428 0.325202) Total sigma: 148.59
130.9381 -7.6015 -6.5678
-10.9838 154.7426 6.6884
-4.9983 8.9650 160.0753
H 63 anisotropy: -31.70 eta: -0.8819
H 63 sigma_11= 149.8334 axis=( -0.162231 0.737706 -0.655341)
H 63 sigma_22= 168.4690 axis=( -0.265695 0.606952 0.749009)
H 63 sigma_33= 127.4537 axis=( 0.950309 0.295633 0.097539)
Atom 64 H pos: ( 0.569191 0.279242 0.406372) Total sigma: 148.59
130.9381 -7.6015 -6.5678
-10.9838 154.7426 6.6884
-4.9983 8.9650 160.0753
H 64 anisotropy: -31.70 eta: -0.8819
H 64 sigma_11= 149.8334 axis=( -0.162231 0.737706 -0.655341)
H 64 sigma_22= 168.4690 axis=( -0.265695 0.606952 0.749009)
H 64 sigma_33= 127.4537 axis=( 0.950309 0.295633 0.097539)
Atom 65 H pos: ( 0.710779 0.459486 0.128133) Total sigma: 162.50
142.4254 0.8009 -1.4284
1.8090 168.7168 2.8643
0.6920 -0.9387 176.3723
H 65 anisotropy: -30.22 eta: -0.3884
H 65 sigma_11= 168.6660 axis=( 0.051000 0.991291 -0.121410)
H 65 sigma_22= 176.4928 axis=( -0.006058 0.121873 0.992527)
H 65 sigma_33= 142.3557 axis=( 0.998680 -0.049883 0.012221)
Atom 66 H pos: ( 0.289221 0.078183 0.603441) Total sigma: 162.50
142.4254 0.8009 -1.4284
1.8090 168.7168 2.8643
0.6920 -0.9387 176.3723
H 66 anisotropy: -30.22 eta: -0.3884
H 66 sigma_11= 168.6660 axis=( 0.051000 0.991291 -0.121410)
H 66 sigma_22= 176.4928 axis=( -0.006058 0.121873 0.992527)
H 66 sigma_33= 142.3557 axis=( 0.998680 -0.049883 0.012221)
Atom 67 H pos: ( 0.290827 0.346764 0.492171) Total sigma: 162.27
142.1002 0.9542 1.3366
1.8734 168.5506 -2.7761
-0.7495 0.8722 176.1538
H 67 anisotropy: -30.37 eta: -0.3833
H 67 sigma_11= 168.5116 axis=( 0.054402 0.991115 0.121370)
H 67 sigma_22= 176.2716 axis=( 0.003491 -0.121738 0.992556)
H 67 sigma_33= 142.0213 axis=( 0.998513 -0.053574 -0.010082)
Atom 68 H pos: ( 0.709173 0.190906 0.239404) Total sigma: 162.27
142.1002 0.9542 1.3366
1.8734 168.5506 -2.7761
-0.7495 0.8722 176.1538
H 68 anisotropy: -30.37 eta: -0.3833
H 68 sigma_11= 168.5116 axis=( 0.054402 0.991115 0.121370)
H 68 sigma_22= 176.2716 axis=( 0.003491 -0.121738 0.992556)
H 68 sigma_33= 142.0213 axis=( 0.998513 -0.053574 -0.010082)
Atom 69 H pos: ( 0.573664 0.425449 0.233464) Total sigma: 163.93
143.1834 -3.3659 -1.8466
-0.1165 168.8272 2.2016
-2.0931 2.4380 179.7870
H 69 anisotropy: -31.43 eta: -0.5714
H 69 sigma_11= 168.4237 axis=( -0.051125 0.976735 -0.208265)
H 69 sigma_22= 180.3976 axis=( -0.061301 0.205076 0.976825)
H 69 sigma_33= 142.9763 axis=( 0.996809 0.062707 0.049390)
Atom 70 H pos: ( 0.426336 0.112221 0.498110) Total sigma: 163.93
143.1834 -3.3659 -1.8466
-0.1165 168.8272 2.2016
-2.0931 2.4380 179.7870
H 70 anisotropy: -31.43 eta: -0.5714
H 70 sigma_11= 168.4237 axis=( -0.051125 0.976735 -0.208265)
H 70 sigma_22= 180.3976 axis=( -0.061301 0.205076 0.976825)
H 70 sigma_33= 142.9763 axis=( 0.996809 0.062707 0.049390)
Atom 71 H pos: ( 0.424618 0.382491 0.599190) Total sigma: 163.85
142.8693 -3.2692 1.7437
0.0006 168.8603 -2.3539
2.0334 -2.7575 179.8254
H 71 anisotropy: -31.75 eta: -0.5751
H 71 sigma_11= 168.3483 axis=( -0.045814 0.973442 0.224304)
H 71 sigma_22= 180.5204 axis=( 0.058442 -0.221543 0.973398)
H 71 sigma_33= 142.6862 axis=( 0.997239 0.057704 -0.046740)
Atom 72 H pos: ( 0.575382 0.155179 0.132385) Total sigma: 163.85
142.8693 -3.2692 1.7437
0.0006 168.8603 -2.3539
2.0334 -2.7575 179.8254
H 72 anisotropy: -31.75 eta: -0.5751
H 72 sigma_11= 168.3483 axis=( -0.045814 0.973442 0.224304)
H 72 sigma_22= 180.5204 axis=( 0.058442 -0.221543 0.973398)
H 72 sigma_33= 142.6862 axis=( 0.997239 0.057704 -0.046740)
Atom 73 H pos: ( 0.570488 0.315190 0.184883) Total sigma: 163.37
142.8288 1.0096 -0.0001
4.1115 170.7830 -2.8794
-1.1200 -0.0590 176.4846
H 73 anisotropy: -31.16 eta: -0.3011
H 73 sigma_11= 170.6249 axis=( 0.083828 0.964641 0.249880)
H 73 sigma_22= 176.8806 axis=( -0.034557 -0.247798 0.968195)
H 73 sigma_33= 142.5909 axis=( 0.995881 -0.089797 0.012563)
Atom 74 H pos: ( 0.429512 0.222480 0.546691) Total sigma: 163.37
142.8288 1.0096 -0.0001
4.1115 170.7830 -2.8794
-1.1200 -0.0590 176.4846
H 74 anisotropy: -31.16 eta: -0.3011
H 74 sigma_11= 170.6249 axis=( 0.083828 0.964641 0.249880)
H 74 sigma_22= 176.8806 axis=( -0.034557 -0.247798 0.968195)
H 74 sigma_33= 142.5909 axis=( 0.995881 -0.089797 0.012563)
Atom 75 H pos: ( 0.428150 -0.044459 0.551340) Total sigma: 163.54
142.9063 0.8782 0.0523
3.8692 171.0734 2.9825
1.2320 0.0024 176.6481
H 75 anisotropy: -31.26 eta: -0.2976
H 75 sigma_11= 170.8624 axis=( 0.075902 0.963439 -0.256953)
H 75 sigma_22= 177.0656 axis=( 0.035877 0.254890 0.966304)
H 75 sigma_33= 142.6998 axis=( 0.996470 -0.082563 -0.015219)
Atom 76 H pos: ( 0.571850 0.582129 0.180234) Total sigma: 163.54
142.9063 0.8782 0.0523
3.8692 171.0734 2.9825
1.2320 0.0024 176.6481
H 76 anisotropy: -31.26 eta: -0.2976
H 76 sigma_11= 170.8624 axis=( 0.075902 0.963439 -0.256953)
H 76 sigma_22= 177.0656 axis=( 0.035877 0.254890 0.966304)
H 76 sigma_33= 142.6998 axis=( 0.996470 -0.082563 -0.015219)
Atom 77 H pos: ( 0.668254 0.351966 0.248542) Total sigma: 165.32
143.7893 -0.4431 2.3814
1.0944 169.7789 -2.9073
2.7211 0.5891 182.3869
H 77 anisotropy: -32.55 eta: -0.5976
H 77 sigma_11= 169.6849 axis=( 0.021064 0.996015 0.086659)
H 77 sigma_22= 182.6549 axis=( 0.064515 -0.087852 0.994042)
H 77 sigma_33= 143.6152 axis=( -0.997694 0.015348 0.066108)
Atom 78 H pos: ( 0.331746 0.185704 0.483032) Total sigma: 165.32
143.7893 -0.4431 2.3814
1.0944 169.7789 -2.9073
2.7211 0.5891 182.3869
H 78 anisotropy: -32.55 eta: -0.5976
H 78 sigma_11= 169.6849 axis=( 0.021064 0.996015 0.086659)
H 78 sigma_22= 182.6549 axis=( 0.064515 -0.087852 0.994042)
H 78 sigma_33= 143.6152 axis=( -0.997694 0.015348 0.066108)
Atom 79 H pos: ( 0.329028 0.455073 0.611635) Total sigma: 165.31
143.9084 -0.3869 -2.5407
0.9357 169.6682 2.8352
-2.8241 -0.7619 182.3435
H 79 anisotropy: -32.38 eta: -0.6029
H 79 sigma_11= 169.5932 axis=( 0.018702 0.996847 -0.077110)
H 79 sigma_22= 182.6094 axis=( -0.068382 0.078218 0.994588)
H 79 sigma_33= 143.7175 axis=( -0.997484 0.013328 -0.069629)
Atom 80 H pos: ( 0.670972 0.082597 0.119939) Total sigma: 165.31
143.9084 -0.3869 -2.5407
0.9357 169.6682 2.8352
-2.8241 -0.7619 182.3435
H 80 anisotropy: -32.38 eta: -0.6029
H 80 sigma_11= 169.5932 axis=( 0.018702 0.996847 -0.077110)
H 80 sigma_22= 182.6094 axis=( -0.068382 0.078218 0.994588)
H 80 sigma_33= 143.7175 axis=( -0.997484 0.013328 -0.069629)
Atom 81 H pos: ( 0.577732 0.293130 -0.012571) Total sigma: 156.82
135.1482 -1.2393 1.2756
0.3403 163.3444 3.2817
0.8737 3.5633 171.9598
H 81 anisotropy: -32.57 eta: -0.5067
H 81 sigma_11= 162.1726 axis=( -0.028721 0.944538 -0.327145)
H 81 sigma_22= 173.1737 axis=( 0.022818 0.327814 0.944467)
H 81 sigma_33= 135.1060 axis=( 0.999327 0.019661 -0.030967)
Atom 82 H pos: ( 0.422268 0.244540 0.744145) Total sigma: 156.82
135.1482 -1.2393 1.2756
0.3403 163.3444 3.2817
0.8737 3.5633 171.9598
H 82 anisotropy: -32.57 eta: -0.5067
H 82 sigma_11= 162.1726 axis=( -0.028721 0.944538 -0.327145)
H 82 sigma_22= 173.1737 axis=( 0.022818 0.327814 0.944467)
H 82 sigma_33= 135.1060 axis=( 0.999327 0.019661 -0.030967)
Atom 83 H pos: ( 0.421604 -0.022744 0.352395) Total sigma: 156.79
135.1661 -1.4846 -1.6446
0.2131 163.2627 -3.3721
-0.9295 -3.6622 171.9465
H 83 anisotropy: -32.54 eta: -0.5146
H 83 sigma_11= 162.0561 axis=( -0.038112 0.943067 0.330411)
H 83 sigma_22= 173.2187 axis=( -0.026361 -0.331485 0.943092)
H 83 sigma_33= 135.1005 axis=( 0.998926 0.027233 0.037494)
Atom 84 H pos: ( 0.578396 0.560413 0.379180) Total sigma: 156.79
135.1661 -1.4846 -1.6446
0.2131 163.2627 -3.3721
-0.9295 -3.6622 171.9465
H 84 anisotropy: -32.54 eta: -0.5146
H 84 sigma_11= 162.0561 axis=( -0.038112 0.943067 0.330411)
H 84 sigma_22= 173.2187 axis=( -0.026361 -0.331485 0.943092)
H 84 sigma_33= 135.1005 axis=( 0.998926 0.027233 0.037494)
Atom 85 H pos: ( 0.652678 0.176342 0.623813) Total sigma: 156.61
139.2228 -2.3242 -0.8399
-2.1410 160.7153 1.0363
-2.1836 -0.4675 169.8975
H 85 anisotropy: -26.53 eta: -0.5125
H 85 sigma_11= 160.9236 axis=( -0.098902 0.993931 -0.048161)
H 85 sigma_22= 169.9888 axis=( -0.052156 0.043155 0.997706)
H 85 sigma_33= 138.9231 axis=( -0.993729 -0.101187 -0.047571)
Atom 86 H pos: ( 0.347322 0.361327 0.107761) Total sigma: 156.61
139.2228 -2.3242 -0.8399
-2.1410 160.7153 1.0363
-2.1836 -0.4675 169.8975
H 86 anisotropy: -26.53 eta: -0.5125
H 86 sigma_11= 160.9236 axis=( -0.098902 0.993931 -0.048161)
H 86 sigma_22= 169.9888 axis=( -0.052156 0.043155 0.997706)
H 86 sigma_33= 138.9231 axis=( -0.993729 -0.101187 -0.047571)
Atom 87 H pos: ( 0.346719 0.094232 0.257394) Total sigma: 156.63
139.1911 -2.4765 0.6462
-2.1297 160.6197 -1.3524
2.2062 0.5585 170.0766
H 87 anisotropy: -26.62 eta: -0.5262
H 87 sigma_11= 160.8326 axis=( -0.101837 0.993088 0.058361)
H 87 sigma_22= 170.1692 axis=( 0.049892 -0.053494 0.997321)
H 87 sigma_33= 138.8856 axis=( -0.993549 -0.104476 0.044100)
Atom 88 H pos: ( 0.653281 0.443437 0.474180) Total sigma: 156.63
139.1911 -2.4765 0.6462
-2.1297 160.6197 -1.3524
2.2062 0.5585 170.0766
H 88 anisotropy: -26.62 eta: -0.5262
H 88 sigma_11= 160.8326 axis=( -0.101837 0.993088 0.058361)
H 88 sigma_22= 170.1692 axis=( 0.049892 -0.053494 0.997321)
H 88 sigma_33= 138.8856 axis=( -0.993549 -0.104476 0.044100)
Atom 89 H pos: ( 0.909891 0.238141 0.750424) Total sigma: 156.74
133.6353 0.0328 0.5668
-0.2934 163.8846 3.7436
1.2508 2.6882 172.7084
H 89 anisotropy: -34.70 eta: -0.4726
H 89 sigma_11= 162.8426 axis=( -0.013848 0.951048 -0.308732)
H 89 sigma_22= 173.7730 axis=( 0.020525 0.308967 0.950851)
H 89 sigma_33= 133.6128 axis=( 0.999693 0.006831 -0.023799)
Atom 90 H pos: ( 0.090109 0.299529 -0.018850) Total sigma: 156.74
133.6353 0.0328 0.5668
-0.2934 163.8846 3.7436
1.2508 2.6882 172.7084
H 90 anisotropy: -34.70 eta: -0.4726
H 90 sigma_11= 162.8426 axis=( -0.013848 0.951048 -0.308732)
H 90 sigma_22= 173.7730 axis=( 0.020525 0.308967 0.950851)
H 90 sigma_33= 133.6128 axis=( 0.999693 0.006831 -0.023799)
Atom 91 H pos: ( 0.089365 0.569198 0.383274) Total sigma: 156.81
133.6364 0.2234 -0.2207
-0.3378 164.0416 -3.6838
-1.1407 -2.6143 172.7410
H 91 anisotropy: -34.77 eta: -0.4636
H 91 sigma_11= 163.0237 axis=( -0.008979 0.951440 0.307702)
H 91 sigma_22= 173.7712 axis=( -0.015696 -0.307811 0.951318)
H 91 sigma_33= 133.6241 axis=( 0.999836 0.003712 0.017698)
Atom 92 H pos: ( 0.910635 -0.031529 0.348300) Total sigma: 156.81
133.6364 0.2234 -0.2207
-0.3378 164.0416 -3.6838
-1.1407 -2.6143 172.7410
H 92 anisotropy: -34.77 eta: -0.4636
H 92 sigma_11= 163.0237 axis=( -0.008979 0.951440 0.307702)
H 92 sigma_22= 173.7712 axis=( -0.015696 -0.307811 0.951318)
H 92 sigma_33= 133.6241 axis=( 0.999836 0.003712 0.017698)
Atom 93 H pos: ( 0.835431 0.356423 0.113040) Total sigma: 157.38
139.9292 -0.9672 -1.1968
-1.7881 161.8309 -0.2648
-1.2979 -0.2022 170.3842
H 93 anisotropy: -26.39 eta: -0.4846
H 93 sigma_11= 161.9144 axis=( 0.063554 -0.997813 -0.018146)
H 93 sigma_22= 170.4389 axis=( -0.039908 -0.020709 0.998989)
H 93 sigma_33= 139.7910 axis=( 0.997180 0.062766 0.041136)
Atom 94 H pos: ( 0.164569 0.181246 0.618535) Total sigma: 157.38
139.9292 -0.9672 -1.1968
-1.7881 161.8309 -0.2648
-1.2979 -0.2022 170.3842
H 94 anisotropy: -26.39 eta: -0.4846
H 94 sigma_11= 161.9144 axis=( 0.063554 -0.997813 -0.018146)
H 94 sigma_22= 170.4389 axis=( -0.039908 -0.020709 0.998989)
H 94 sigma_33= 139.7910 axis=( 0.997180 0.062766 0.041136)
Atom 95 H pos: ( 0.163569 0.451032 0.477128) Total sigma: 157.41
139.9911 -0.7254 1.2192
-1.7787 161.9146 0.3981
1.3193 0.1679 170.3222
H 95 anisotropy: -26.32 eta: -0.4789
H 95 sigma_11= 161.9807 axis=( 0.058267 -0.997988 0.024992)
H 95 sigma_22= 170.3815 axis=( 0.040588 0.027382 0.998801)
H 95 sigma_33= 139.8657 axis=( 0.997476 0.057183 -0.042101)
Atom 96 H pos: ( 0.836431 0.086637 0.254446) Total sigma: 157.41
139.9911 -0.7254 1.2192
-1.7787 161.9146 0.3981
1.3193 0.1679 170.3222
H 96 anisotropy: -26.32 eta: -0.4789
H 96 sigma_11= 161.9807 axis=( 0.058267 -0.997988 0.024992)
H 96 sigma_22= 170.3815 axis=( 0.040588 0.027382 0.998801)
H 96 sigma_33= 139.8657 axis=( 0.997476 0.057183 -0.042101)
Atom 97 H pos: ( 0.782964 0.092360 0.579113) Total sigma: 163.49
143.6860 -0.6613 1.7298
-0.2025 167.7275 4.0526
2.6696 2.1390 179.0470
H 97 anisotropy: -29.93 eta: -0.6503
H 97 sigma_11= 166.9754 axis=( -0.040767 0.969611 -0.241233)
H 97 sigma_22= 179.9516 axis=( 0.055839 0.243267 0.968351)
H 97 sigma_33= 143.5335 axis=( 0.997607 0.026007 -0.064059)
Atom 98 H pos: ( 0.217036 0.445310 0.152461) Total sigma: 163.49
143.6860 -0.6613 1.7298
-0.2025 167.7275 4.0526
2.6696 2.1390 179.0470
H 98 anisotropy: -29.93 eta: -0.6503
H 98 sigma_11= 166.9754 axis=( -0.040767 0.969611 -0.241233)
H 98 sigma_22= 179.9516 axis=( 0.055839 0.243267 0.968351)
H 98 sigma_33= 143.5335 axis=( 0.997607 0.026007 -0.064059)
Atom 99 H pos: ( 0.215359 0.177452 0.211479) Total sigma: 163.55
143.6928 -0.6479 -1.7544
-0.1019 167.7140 -4.1184
-2.7061 -1.9865 179.2378
H 99 anisotropy: -30.01 eta: -0.6560
H 99 sigma_11= 166.9898 axis=( -0.038136 0.971222 0.235105)
H 99 sigma_22= 180.1147 axis=( -0.056947 -0.237006 0.969838)
H 99 sigma_33= 143.5401 axis=( 0.997649 0.023597 0.064347)
Atom100 H pos: ( 0.784641 0.360217 0.520095) Total sigma: 163.55
143.6928 -0.6479 -1.7544
-0.1019 167.7140 -4.1184
-2.7061 -1.9865 179.2378
H 100 anisotropy: -30.01 eta: -0.6560
H 100 sigma_11= 166.9898 axis=( -0.038136 0.971222 0.235105)
H 100 sigma_22= 180.1147 axis=( -0.056947 -0.237006 0.969838)
H 100 sigma_33= 143.5401 axis=( 0.997649 0.023597 0.064347)
Atom101 H pos: ( 0.860376 0.179301 0.556254) Total sigma: 161.39
138.0542 -0.6600 -1.0797
1.0690 167.8952 -4.7097
-1.9441 -2.2731 178.2059
H 101 anisotropy: -35.08 eta: -0.5347
H 101 sigma_11= 166.8263 axis=( -0.008562 0.956298 0.292269)
H 101 sigma_22= 179.3318 axis=( -0.036450 -0.292384 0.955606)
H 101 sigma_33= 137.9971 axis=( 0.999299 -0.002472 0.037360)
Atom102 H pos: ( 0.139624 0.358369 0.175321) Total sigma: 161.39
138.0542 -0.6600 -1.0797
1.0690 167.8952 -4.7097
-1.9441 -2.2731 178.2059
H 102 anisotropy: -35.08 eta: -0.5347
H 102 sigma_11= 166.8263 axis=( -0.008562 0.956298 0.292269)
H 102 sigma_22= 179.3318 axis=( -0.036450 -0.292384 0.955606)
H 102 sigma_33= 137.9971 axis=( 0.999299 -0.002472 0.037360)
Atom103 H pos: ( 0.138003 0.090278 0.189105) Total sigma: 161.39
138.0063 -0.5845 1.1447
1.0836 167.9256 4.8197
1.8668 2.5029 178.2282
H 103 anisotropy: -35.16 eta: -0.5416
H 103 sigma_11= 166.7586 axis=( -0.007607 0.952900 -0.303188)
H 103 sigma_22= 179.4518 axis=( 0.036420 0.303259 0.952212)
H 103 sigma_33= 137.9496 axis=( 0.999308 -0.003798 -0.037012)
Atom104 H pos: ( 0.861997 0.447391 0.542470) Total sigma: 161.39
138.0063 -0.5845 1.1447
1.0836 167.9256 4.8197
1.8668 2.5029 178.2282
H 104 anisotropy: -35.16 eta: -0.5416
H 104 sigma_11= 166.7586 axis=( -0.007607 0.952900 -0.303188)
H 104 sigma_22= 179.4518 axis=( 0.036420 0.303259 0.952212)
H 104 sigma_33= 137.9496 axis=( 0.999308 -0.003798 -0.037012)
Atom105 H pos: ( 0.951085 0.117829 0.697882) Total sigma: 161.49
140.9351 1.9218 2.3726
1.1821 167.2127 4.9947
2.0922 2.8000 176.3252
H 105 anisotropy: -31.14 eta: -0.5857
H 105 sigma_11= 165.7916 axis=( 0.026817 0.935664 -0.351871)
H 105 sigma_22= 177.9520 axis=( 0.070992 0.349326 0.934308)
H 105 sigma_33= 140.7295 axis=( 0.997116 -0.050036 -0.057057)
Atom106 H pos: ( 0.048915 0.419841 0.033692) Total sigma: 161.49
140.9351 1.9218 2.3726
1.1821 167.2127 4.9947
2.0922 2.8000 176.3252
H 106 anisotropy: -31.14 eta: -0.5857
H 106 sigma_11= 165.7916 axis=( 0.026817 0.935664 -0.351871)
H 106 sigma_22= 177.9520 axis=( 0.070992 0.349326 0.934308)
H 106 sigma_33= 140.7295 axis=( 0.997116 -0.050036 -0.057057)
Atom107 H pos: ( 0.048087 0.150810 0.331116) Total sigma: 161.51
140.9270 1.9627 -2.2193
1.1392 167.2909 -4.9709
-2.0980 -2.7078 176.3119
H 107 anisotropy: -31.17 eta: -0.5777
H 107 sigma_11= 165.8979 axis=( 0.027807 0.936021 0.350845)
H 107 sigma_22= 177.9023 axis=( -0.069186 -0.348337 0.934813)
H 107 sigma_33= 140.7296 axis=( 0.997216 -0.050268 0.055073)
Atom108 H pos: ( 0.951913 0.386859 0.400458) Total sigma: 161.51
140.9270 1.9627 -2.2193
1.1392 167.2909 -4.9709
-2.0980 -2.7078 176.3119
H 108 anisotropy: -31.17 eta: -0.5777
H 108 sigma_11= 165.8979 axis=( 0.027807 0.936021 0.350845)
H 108 sigma_22= 177.9023 axis=( -0.069186 -0.348337 0.934813)
H 108 sigma_33= 140.7296 axis=( 0.997216 -0.050268 0.055073)
Atom109 H pos: ( 0.019451 0.110356 0.553131) Total sigma: 162.61
143.1838 2.9783 -2.2441
1.7019 168.6121 -0.5600
-3.4058 -2.6298 176.0212
H 109 anisotropy: -29.78 eta: -0.4167
H 109 sigma_11= 168.3951 axis=( -0.064733 -0.971695 -0.227196)
H 109 sigma_22= 176.6666 axis=( -0.097291 -0.220444 0.970536)
H 109 sigma_33= 142.7553 axis=( 0.993149 -0.084930 0.080267)
Atom110 H pos: ( 0.980549 0.427314 0.178443) Total sigma: 162.61
143.1838 2.9783 -2.2441
1.7019 168.6121 -0.5600
-3.4058 -2.6298 176.0212
H 110 anisotropy: -29.78 eta: -0.4167
H 110 sigma_11= 168.3951 axis=( -0.064733 -0.971695 -0.227196)
H 110 sigma_22= 176.6666 axis=( -0.097291 -0.220444 0.970536)
H 110 sigma_33= 142.7553 axis=( 0.993149 -0.084930 0.080267)
Atom111 H pos: ( 0.979615 0.158636 0.186204) Total sigma: 162.57
143.1398 2.9158 2.4415
1.6808 168.5251 0.6888
3.4573 2.6686 176.0458
H 111 anisotropy: -29.81 eta: -0.4265
H 111 sigma_11= 168.2680 axis=( -0.061451 -0.970585 0.232786)
H 111 sigma_22= 176.7434 axis=( -0.100503 -0.226025 -0.968923)
H 111 sigma_33= 142.6994 axis=( -0.993037 0.082937 0.083657)
Atom112 H pos: ( 0.020385 0.379034 0.545370) Total sigma: 162.57
143.1398 2.9158 2.4415
1.6808 168.5251 0.6888
3.4573 2.6686 176.0458
H 112 anisotropy: -29.81 eta: -0.4265
H 112 sigma_11= 168.2680 axis=( -0.061451 -0.970585 0.232786)
H 112 sigma_22= 176.7434 axis=( -0.100503 -0.226025 -0.968923)
H 112 sigma_33= 142.6994 axis=( -0.993037 0.082937 0.083657)
Atom113 H pos: ( 1.024213 -0.003245 0.591753) Total sigma: 162.79
144.2136 -3.1924 1.5672
-3.8094 167.9602 0.3009
0.0987 -0.2240 176.2093
H 113 anisotropy: -28.66 eta: -0.4065
H 113 sigma_11= 168.4647 axis=( 0.142522 -0.989737 -0.010419)
H 113 sigma_22= 176.2313 axis=( 0.026736 -0.006673 0.999620)
H 113 sigma_33= 143.6871 axis=( 0.989430 0.142747 -0.025511)
Atom114 H pos: ( -0.024213 0.540914 0.139821) Total sigma: 162.79
144.2136 -3.1924 1.5672
-3.8094 167.9602 0.3009
0.0987 -0.2240 176.2093
H 114 anisotropy: -28.66 eta: -0.4065
H 114 sigma_11= 168.4647 axis=( 0.142522 -0.989737 -0.010419)
H 114 sigma_22= 176.2313 axis=( 0.026736 -0.006673 0.999620)
H 114 sigma_33= 143.6871 axis=( 0.989430 0.142747 -0.025511)
Atom115 H pos: ( -0.026122 0.272006 0.225769) Total sigma: 162.75
144.2247 -3.2401 -1.4674
-3.8950 167.8377 -0.2184
-0.1043 0.3202 176.1793
H 115 anisotropy: -28.60 eta: -0.4111
H 115 sigma_11= 168.3614 axis=( -0.145513 0.989132 -0.021065)
H 115 sigma_22= 176.2010 axis=( -0.026504 0.017387 0.999497)
H 115 sigma_33= 143.6792 axis=( -0.989001 -0.145998 -0.023686)
Atom116 H pos: ( 1.026122 0.265663 0.505805) Total sigma: 162.75
144.2247 -3.2401 -1.4674
-3.8950 167.8377 -0.2184
-0.1043 0.3202 176.1793
H 116 anisotropy: -28.60 eta: -0.4111
H 116 sigma_11= 168.3614 axis=( -0.145513 0.989132 -0.021065)
H 116 sigma_22= 176.2010 axis=( -0.026504 0.017387 0.999497)
H 116 sigma_33= 143.6792 axis=( -0.989001 -0.145998 -0.023686)
Atom117 H pos: ( 0.941651 0.030396 0.508609) Total sigma: 163.56
141.2587 0.8033 0.6575
1.5643 167.6387 3.1671
2.3453 1.9617 181.7806
H 117 anisotropy: -33.60 eta: -0.6732
H 117 sigma_11= 167.2194 axis=( 0.034630 0.983637 -0.176802)
H 117 sigma_22= 182.3004 axis=( 0.041043 0.175359 0.983649)
H 117 sigma_33= 141.1581 axis=( 0.998557 -0.041320 -0.034299)
Atom118 H pos: ( 0.058349 0.507273 0.222966) Total sigma: 163.56
141.2587 0.8033 0.6575
1.5643 167.6387 3.1671
2.3453 1.9617 181.7806
H 118 anisotropy: -33.60 eta: -0.6732
H 118 sigma_11= 167.2194 axis=( 0.034630 0.983637 -0.176802)
H 118 sigma_22= 182.3004 axis=( 0.041043 0.175359 0.983649)
H 118 sigma_33= 141.1581 axis=( 0.998557 -0.041320 -0.034299)
Atom119 H pos: ( 0.056731 0.239729 0.142373) Total sigma: 163.51
141.2735 0.7938 -0.4967
1.5287 167.6030 -3.0960
-2.1943 -1.8943 181.6488
H 119 anisotropy: -33.49 eta: -0.6688
H 119 sigma_11= 167.2051 axis=( 0.035083 0.984245 0.173297)
H 119 sigma_22= 182.1357 axis=( -0.037302 -0.171993 0.984392)
H 119 sigma_33= 141.1845 axis=( 0.998688 -0.041000 0.030680)
Atom120 H pos: ( 0.943269 0.297941 0.589201) Total sigma: 163.51
141.2735 0.7938 -0.4967
1.5287 167.6030 -3.0960
-2.1943 -1.8943 181.6488
H 120 anisotropy: -33.49 eta: -0.6688
H 120 sigma_11= 167.2051 axis=( 0.035083 0.984245 0.173297)
H 120 sigma_22= 182.1357 axis=( -0.037302 -0.171993 0.984392)
H 120 sigma_33= 141.1845 axis=( 0.998688 -0.041000 0.030680)
Atom121 H pos: ( 0.921398 -0.058299 0.712700) Total sigma: 163.69
143.6748 -0.2789 3.0262
-1.7075 170.5017 -0.9270
2.1787 -4.4860 176.8830
H 121 anisotropy: -30.36 eta: -0.4246
H 121 sigma_11= 169.5085 axis=( -0.001336 0.938620 0.344951)
H 121 sigma_22= 178.1016 axis=( 0.080642 -0.343727 0.935601)
H 121 sigma_33= 143.4494 axis=( 0.996742 0.029068 -0.075233)
Atom122 H pos: ( 0.078602 0.595968 0.018875) Total sigma: 163.69
143.6748 -0.2789 3.0262
-1.7075 170.5017 -0.9270
2.1787 -4.4860 176.8830
H 122 anisotropy: -30.36 eta: -0.4246
H 122 sigma_11= 169.5085 axis=( -0.001336 0.938620 0.344951)
H 122 sigma_22= 178.1016 axis=( 0.080642 -0.343727 0.935601)
H 122 sigma_33= 143.4494 axis=( 0.996742 0.029068 -0.075233)
Atom123 H pos: ( 0.077848 0.327597 0.345565) Total sigma: 163.69
143.5966 -0.2258 -2.8706
-1.7255 170.6220 0.9498
-2.1592 4.5423 176.8473
H 123 anisotropy: -30.45 eta: -0.4193
H 123 sigma_11= 169.5839 axis=( -0.000867 0.935284 -0.353897)
H 123 sigma_22= 178.0964 axis=( -0.077949 0.352757 0.932463)
H 123 sigma_33= 143.3857 axis=( 0.996957 0.028394 0.072598)
Atom124 H pos: ( 0.922152 0.210072 0.386010) Total sigma: 163.69
143.5966 -0.2258 -2.8706
-1.7255 170.6220 0.9498
-2.1592 4.5423 176.8473
H 124 anisotropy: -30.45 eta: -0.4193
H 124 sigma_11= 169.5839 axis=( -0.000867 0.935284 -0.353897)
H 124 sigma_22= 178.0964 axis=( -0.077949 0.352757 0.932463)
H 124 sigma_33= 143.3857 axis=( 0.996957 0.028394 0.072598)
Atom125 H pos: ( 0.845994 0.018178 0.768186) Total sigma: 162.25
140.5094 0.1916 -2.2643
-0.3163 166.5554 1.3710
-1.7841 -2.7144 179.6774
H 125 anisotropy: -32.76 eta: -0.6086
H 125 sigma_11= 166.5222 axis=( 0.006285 -0.998728 -0.050027)
H 125 sigma_22= 179.8154 axis=( -0.051286 -0.050284 0.997417)
H 125 sigma_33= 140.4048 axis=( 0.998664 0.003703 0.051536)
Atom126 H pos: ( 0.154006 0.519492 -0.036612) Total sigma: 162.25
140.5094 0.1916 -2.2643
-0.3163 166.5554 1.3710
-1.7841 -2.7144 179.6774
H 126 anisotropy: -32.76 eta: -0.6086
H 126 sigma_11= 166.5222 axis=( 0.006285 -0.998728 -0.050027)
H 126 sigma_22= 179.8154 axis=( -0.051286 -0.050284 0.997417)
H 126 sigma_33= 140.4048 axis=( 0.998664 0.003703 0.051536)
Atom127 H pos: ( 0.152204 0.250742 0.402093) Total sigma: 162.21
140.4252 0.2291 2.1996
-0.3509 166.4756 -1.3513
1.6693 2.7428 179.7339
H 127 anisotropy: -32.82 eta: -0.6135
H 127 sigma_11= 166.4402 axis=( 0.006158 -0.998661 0.051370)
H 127 sigma_22= 179.8646 axis=( 0.048845 0.051610 0.997472)
H 127 sigma_33= 140.3299 axis=( 0.998787 0.003634 -0.049098)
Atom128 H pos: ( 0.847796 0.286927 0.329481) Total sigma: 162.21
140.4252 0.2291 2.1996
-0.3509 166.4756 -1.3513
1.6693 2.7428 179.7339
H 128 anisotropy: -32.82 eta: -0.6135
H 128 sigma_11= 166.4402 axis=( 0.006158 -0.998661 0.051370)
H 128 sigma_22= 179.8646 axis=( 0.048845 0.051610 0.997472)
H 128 sigma_33= 140.3299 axis=( 0.998787 0.003634 -0.049098)
Atom129 H pos: ( 0.812329 -0.032421 0.665308) Total sigma: 164.57
145.6647 2.6664 0.5226
3.4845 170.6585 2.6762
-0.5621 -2.4640 177.3878
H 129 anisotropy: -28.92 eta: -0.3299
H 129 sigma_11= 171.0297 axis=( 0.120362 0.992598 -0.016187)
H 129 sigma_22= 177.3895 axis=( 0.000946 0.016191 0.999868)
H 129 sigma_33= 145.2918 axis=( 0.992730 -0.120362 0.001009)
Atom130 H pos: ( 0.187671 0.570091 0.066266) Total sigma: 164.57
145.6647 2.6664 0.5226
3.4845 170.6585 2.6762
-0.5621 -2.4640 177.3878
H 130 anisotropy: -28.92 eta: -0.3299
H 130 sigma_11= 171.0297 axis=( 0.120362 0.992598 -0.016187)
H 130 sigma_22= 177.3895 axis=( 0.000946 0.016191 0.999868)
H 130 sigma_33= 145.2918 axis=( 0.992730 -0.120362 0.001009)
Atom131 H pos: ( 0.186921 0.300919 0.299333) Total sigma: 164.56
145.6976 2.7442 -0.5604
3.5228 170.6594 -2.6353
0.4858 2.6189 177.3157
H 131 anisotropy: -28.87 eta: -0.3257
H 131 sigma_11= 171.0467 axis=( -0.122676 -0.992445 -0.002028)
H 131 sigma_22= 177.3158 axis=( -0.001365 -0.001874 0.999997)
H 131 sigma_33= 145.3102 axis=( 0.992446 -0.122678 0.001125)
Atom132 H pos: ( 0.813079 0.236751 0.432241) Total sigma: 164.56
145.6976 2.7442 -0.5604
3.5228 170.6594 -2.6353
0.4858 2.6189 177.3157
H 132 anisotropy: -28.87 eta: -0.3257
H 132 sigma_11= 171.0467 axis=( -0.122676 -0.992445 -0.002028)
H 132 sigma_22= 177.3158 axis=( -0.001365 -0.001874 0.999997)
H 132 sigma_33= 145.3102 axis=( 0.992446 -0.122678 0.001125)
Initialization:
gipaw_setup : 0.56s CPU 0.57s WALL ( 1 calls)
Linear response
greenf : 304.22s CPU 314.86s WALL ( 21 calls)
cgsolve : 302.95s CPU 313.56s WALL ( 21 calls)
ch_psi : 290.74s CPU 301.23s WALL ( 700 calls)
h_psiq : 251.37s CPU 259.72s WALL ( 700 calls)
Apply operators
h_psi : 290.43s CPU 299.54s WALL ( 892 calls)
apply_vel : 0.98s CPU 1.05s WALL ( 21 calls)
Induced current
j_para : 31.00s CPU 31.68s WALL ( 12 calls)
biot_savart : 0.09s CPU 0.14s WALL ( 1 calls)
Other routines
General routines
calbec : 17.07s CPU 17.76s WALL ( 2389 calls)
fft : 0.20s CPU 0.45s WALL ( 29 calls)
fftw : 285.99s CPU 295.46s WALL ( 297476 calls)
davcio : 0.01s CPU 0.04s WALL ( 15 calls)
Parallel routines
fft_scatter : 116.26s CPU 120.51s WALL ( 297505 calls)
Plugins
GIPAW : 427.66s CPU 442.78s WALL ( 1 calls)
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